tert-butyl (3S,4R,5R)-3-[cyclopropyl-(4-ethoxy-5-ethyl-2-pyridinyl)carbamoyl]-5-[(3S)-3-(ethoxymethyl)-5-methylhexanoyl]-4-hydroxypiperidine-1-carboxylate

C33H53N3O7 — CID 159799168

IUPACtert-butyl (3S,4R,5R)-3-[cyclopropyl-(4-ethoxy-5-ethyl-2-pyridinyl)carbamoyl]-5-[(3S)-3-(ethoxymethyl)-5-methylhexanoyl]-4-hydroxypiperidine-1-carboxylate
SMILESCCOC[C@H](CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C(=O)N(c2cc(OCC)c(CC)cn2)C2CC2)[C@@H]1O)CC(C)C
InChIInChI=1S/C33H53N3O7/c1-9-23-17-34-29(16-28(23)42-11-3)36(24-12-13-24)31(39)26-19-35(32(40)43-33(6,7)8)18-25(30(26)38)27(37)15-22(14-21(4)5)20-41-10-2/h16-17,21-22,24-26,30,38H,9-15,18-20H2,1-8H3/t22-,25-,26-,30+/m0/s1
InChIKeyNJOJDAAHZWEGHW-LOJBTVJUSA-N
MW603.80 g/mol
LogP5.04
Rot. Bonds14

About tert-butyl (3S,4R,5R)-3-[cyclopropyl-(4-ethoxy-5-ethyl-2-pyridinyl)carbamoyl]-5-[(3S)-3-(ethoxymethyl)-5-methylhexanoyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl (3S,4R,5R)-3-[cyclopropyl-(4-ethoxy-5-ethyl-2-pyridinyl)carbamoyl]-5-[(3S)-3-(ethoxymethyl)-5-methylhexanoyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 159799168) has the molecular formula C33H53N3O7 and a molecular weight of 603.80 g/mol. Its IUPAC name is tert-butyl (3S,4R,5R)-3-[cyclopropyl-(4-ethoxy-5-ethyl-2-pyridinyl)carbamoyl]-5-[(3S)-3-(ethoxymethyl)-5-methylhexanoyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R,5R)-3-[cyclopropyl-(4-ethoxy-5-ethyl-2-pyridinyl)carbamoyl]-5-[(3S)-3-(ethoxymethyl)-5-methylhexanoyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID159799168
Molecular FormulaC33H53N3O7
Molecular Weight603.80 g/mol
Exact Mass603.39
IUPAC Nametert-butyl (3S,4R,5R)-3-[cyclopropyl-(4-ethoxy-5-ethyl-2-pyridinyl)carbamoyl]-5-[(3S)-3-(ethoxymethyl)-5-methylhexanoyl]-4-hydroxypiperidine-1-carboxylate
SMILESCCOC[C@H](CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C(=O)N(c2cc(OCC)c(CC)cn2)C2CC2)[C@@H]1O)CC(C)C
InChIInChI=1S/C33H53N3O7/c1-9-23-17-34-29(16-28(23)42-11-3)36(24-12-13-24)31(39)26-19-35(32(40)43-33(6,7)8)18-25(30(26)38)27(37)15-22(14-21(4)5)20-41-10-2/h16-17,21-22,24-26,30,38H,9-15,18-20H2,1-8H3/t22-,25-,26-,30+/m0/s1
InChIKeyNJOJDAAHZWEGHW-LOJBTVJUSA-N
XLogP5.04
TPSA118.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.80
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S,4R,5R)-3-[cyclopropyl-(4-ethoxy-5-ethyl-2-pyridinyl)carbamoyl]-5-[(3S)-3-(ethoxymethyl)-5-methylhexanoyl]-4-hydroxypiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropoxy)-5-methyl-2-pyridinyl]carbamoyl]-5-[[2-(ethoxymethyl)-4-methylpentyl]carbamoyl]piperidine-1-carboxylate
CID 163746661
tert-butyl (3R,4R,5Z)-3-[(5R)-5-(ethoxymethyl)-7-methyloctanoyl]-4-hydroxy-5-[hydroxy-[2-methylpropyl-[4-(3-phenylmethoxypropoxy)-5-propan-2-yl-2-pyridinyl]amino]methylidene]piperidine-1-carboxylate
CID 163453915
tert-butyl (3R,5S)-3-[cyclopropyl-[2,2-dimethyl-3-oxo-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-ethoxy-4-methylpentan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 163736717
(3R,4S)-4-(2-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 129493649
tert-butyl 4-[[5-(hydroxymethyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate
CID 91234537
tert-butyl 4-[[5-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate
CID 90708061
tert-butyl (3R,4R)-3,4-bis[ethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 75447651
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
1-O-tert-butyl 3-O-methyl (4S)-5-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-hydroxypiperidine-1,3-dicarboxylate
CID 163575071
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
tert-butyl 3-(1-amino-2-ethoxyethyl)pyrrolidine-1-carboxylate
CID 107092558
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R,5R)-3-[cyclopropyl-(4-ethoxy-5-ethyl-2-pyridinyl)carbamoyl]-5-[(3S)-3-(ethoxymethyl)-5-methylhexanoyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R,5R)-3-[cyclopropyl-(4-ethoxy-5-ethyl-2-pyridinyl)carbamoyl]-5-[(3S)-3-(ethoxymethyl)-5-methylhexanoyl]-4-hydroxypiperidine-1-carboxylate (CID 159799168) is tert-butyl (3S,4R,5R)-3-[cyclopropyl-(4-ethoxy-5-ethyl-2-pyridinyl)carbamoyl]-5-[(3S)-3-(ethoxymethyl)-5-methylhexanoyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R,5R)-3-[cyclopropyl-(4-ethoxy-5-ethyl-2-pyridinyl)carbamoyl]-5-[(3S)-3-(ethoxymethyl)-5-methylhexanoyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R,5R)-3-[cyclopropyl-(4-ethoxy-5-ethyl-2-pyridinyl)carbamoyl]-5-[(3S)-3-(ethoxymethyl)-5-methylhexanoyl]-4-hydroxypiperidine-1-carboxylate is CCOC[C@H](CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C(=O)N(c2cc(OCC)c(CC)cn2)C2CC2)[C@@H]1O)CC(C)C.
What is the InChIKey of tert-butyl (3S,4R,5R)-3-[cyclopropyl-(4-ethoxy-5-ethyl-2-pyridinyl)carbamoyl]-5-[(3S)-3-(ethoxymethyl)-5-methylhexanoyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is NJOJDAAHZWEGHW-LOJBTVJUSA-N. The full InChI is InChI=1S/C33H53N3O7/c1-9-23-17-34-29(16-28(23)42-11-3)36(24-12-13-24)31(39)26-19-35(32(40)43-33(6,7)8)18-25(30(26)38)27(37)15-22(14-21(4)5)20-41-10-2/h16-17,21-22,24-26,30,38H,9-15,18-20H2,1-8H3/t22-,25-,26-,30+/m0/s1.
What are the key properties of tert-butyl (3S,4R,5R)-3-[cyclopropyl-(4-ethoxy-5-ethyl-2-pyridinyl)carbamoyl]-5-[(3S)-3-(ethoxymethyl)-5-methylhexanoyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl (3S,4R,5R)-3-[cyclopropyl-(4-ethoxy-5-ethyl-2-pyridinyl)carbamoyl]-5-[(3S)-3-(ethoxymethyl)-5-methylhexanoyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 603.80 g/mol, XLogP of 5.04, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R,5R)-3-[cyclopropyl-(4-ethoxy-5-ethyl-2-pyridinyl)carbamoyl]-5-[(3S)-3-(ethoxymethyl)-5-methylhexanoyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 159799168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).