tert-butyl N-[(3R)-1-[4-(4-aminobutyl)-3-nitrobenzoyl]piperidin-3-yl]carbamate

C21H32N4O5 — CID 158069506

IUPACtert-butyl N-[(3R)-1-[4-(4-aminobutyl)-3-nitrobenzoyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)c2ccc(CCCCN)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C21H32N4O5/c1-21(2,3)30-20(27)23-17-8-6-12-24(14-17)19(26)16-10-9-15(7-4-5-11-22)18(13-16)25(28)29/h9-10,13,17H,4-8,11-12,14,22H2,1-3H3,(H,23,27)/t17-/m1/s1
InChIKeyFLQQKTBZKWVWJI-QGZVFWFLSA-N
MW420.51 g/mol
LogP3.01
Rot. Bonds7

About tert-butyl N-[(3R)-1-[4-(4-aminobutyl)-3-nitrobenzoyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[4-(4-aminobutyl)-3-nitrobenzoyl]piperidin-3-yl]carbamate (PubChem CID 158069506) has the molecular formula C21H32N4O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[4-(4-aminobutyl)-3-nitrobenzoyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[4-(4-aminobutyl)-3-nitrobenzoyl]piperidin-3-yl]carbamate
PubChem CID158069506
Molecular FormulaC21H32N4O5
Molecular Weight420.51 g/mol
Exact Mass420.24
IUPAC Nametert-butyl N-[(3R)-1-[4-(4-aminobutyl)-3-nitrobenzoyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)c2ccc(CCCCN)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C21H32N4O5/c1-21(2,3)30-20(27)23-17-8-6-12-24(14-17)19(26)16-10-9-15(7-4-5-11-22)18(13-16)25(28)29/h9-10,13,17H,4-8,11-12,14,22H2,1-3H3,(H,23,27)/t17-/m1/s1
InChIKeyFLQQKTBZKWVWJI-QGZVFWFLSA-N
XLogP3.01
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(4-methyl-3-nitrobenzoyl)piperidin-4-yl]carbamate
CID 55736035
tert-butyl N-(1-benzoylpiperidin-3-yl)carbamate
CID 60549057
tert-butyl N-[(3S)-1-(3-amino-4-propan-2-yloxybenzoyl)piperidin-3-yl]carbamate
CID 171933176
[1-[4-(ethylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamic acid
CID 122702883
tert-butyl N-[(3R)-1-[3-amino-4-(methylamino)benzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-(methylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;1-(4-chloro-3-nitrophenyl)ethanone;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone
CID 158066283
tert-butyl N-[1-(3-ethynylbenzoyl)piperidin-3-yl]carbamate
CID 170459132
tert-butyl N-[1-(4-chloroquinazoline-7-carbonyl)piperidin-3-yl]carbamate
CID 86598057
[3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone
CID 119596338
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846
tert-butyl N-[(3R)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
CID 172646625
tert-butyl N-[(3S)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
CID 172646626
tert-butyl N-[(3S)-1-(5-ethenylnaphthalene-2-carbonyl)piperidin-3-yl]carbamate
CID 171396759

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[4-(4-aminobutyl)-3-nitrobenzoyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[4-(4-aminobutyl)-3-nitrobenzoyl]piperidin-3-yl]carbamate (CID 158069506) is tert-butyl N-[(3R)-1-[4-(4-aminobutyl)-3-nitrobenzoyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[4-(4-aminobutyl)-3-nitrobenzoyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[4-(4-aminobutyl)-3-nitrobenzoyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)c2ccc(CCCCN)c([N+](=O)[O-])c2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[4-(4-aminobutyl)-3-nitrobenzoyl]piperidin-3-yl]carbamate?
The InChIKey is FLQQKTBZKWVWJI-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H32N4O5/c1-21(2,3)30-20(27)23-17-8-6-12-24(14-17)19(26)16-10-9-15(7-4-5-11-22)18(13-16)25(28)29/h9-10,13,17H,4-8,11-12,14,22H2,1-3H3,(H,23,27)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[4-(4-aminobutyl)-3-nitrobenzoyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[4-(4-aminobutyl)-3-nitrobenzoyl]piperidin-3-yl]carbamate has a molecular weight of 420.51 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[4-(4-aminobutyl)-3-nitrobenzoyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 158069506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).