(3S,4R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid

C16H28N2O5 — CID 66707713

IUPAC(3S,4R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid
SMILESC=CCO[C@@H]1C(CC)N(C(=O)O)CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O5/c1-6-10-22-13-11(17-14(19)23-16(3,4)5)8-9-18(15(20)21)12(13)7-2/h6,11-13H,1,7-10H2,2-5H3,(H,17,19)(H,20,21)/t11-,12?,13+/m1/s1
InChIKeyMCVYKBDRVJMCOH-YPHAAILGSA-N
MW328.41 g/mol
LogP2.61
Rot. Bonds5

About (3S,4R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid

(3S,4R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid (PubChem CID 66707713) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is (3S,4R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid
PubChem CID66707713
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name(3S,4R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid
SMILESC=CCO[C@@H]1C(CC)N(C(=O)O)CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O5/c1-6-10-22-13-11(17-14(19)23-16(3,4)5)8-9-18(15(20)21)12(13)7-2/h6,11-13H,1,7-10H2,2-5H3,(H,17,19)(H,20,21)/t11-,12?,13+/m1/s1
InChIKeyMCVYKBDRVJMCOH-YPHAAILGSA-N
XLogP2.61
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid
CID 140994864
3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1,2-dicarboxylic acid
CID 91057509
(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxypyrrolidine-1-carboxylic acid
CID 67286151
3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 139434729
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
[(3S,4S)-1-(2-methoxyacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]carbamic acid
CID 69015121
tert-butyl N-(2-ethylcyclopentyl)carbamate
CID 131075497
tert-butyl (2R)-2-prop-2-enoxypyrrolidine-1-carboxylate
CID 59825158
tert-butyl N-[2-(but-3-enylamino)cyclohexyl]carbamate
CID 68975767
tert-butyl N-[(1S,2S)-2-(ethylamino)cyclobutyl]carbamate
CID 162423539
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxiran-2-ylmethoxy)piperidine-1-carboxylic acid
CID 87497220
tert-butyl N-[(3R,4S)-4-ethylpyrrolidin-3-yl]carbamate
CID 22880752

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid (CID 66707713) is (3S,4R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid is C=CCO[C@@H]1C(CC)N(C(=O)O)CC[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of (3S,4R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid?
The InChIKey is MCVYKBDRVJMCOH-YPHAAILGSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-6-10-22-13-11(17-14(19)23-16(3,4)5)8-9-18(15(20)21)12(13)7-2/h6,11-13H,1,7-10H2,2-5H3,(H,17,19)(H,20,21)/t11-,12?,13+/m1/s1.
What are the key properties of (3S,4R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid?
(3S,4R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid has a molecular weight of 328.41 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid is sourced from PubChem (CID 66707713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).