2-[(3S)-3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]acetic acid

C16H28N2O4 — CID 96553828

IUPAC2-[(3S)-3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(C[C@H]1CCCN(CC(=O)O)C1)C1CC1
InChIInChI=1S/C16H28N2O4/c1-16(2,3)22-15(21)18(13-6-7-13)10-12-5-4-8-17(9-12)11-14(19)20/h12-13H,4-11H2,1-3H3,(H,19,20)/t12-/m0/s1
InChIKeyNRUBRRUGRAQJCN-LBPRGKRZSA-N
MW312.41 g/mol
LogP2.18
Rot. Bonds5

About 2-[(3S)-3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]acetic acid

2-[(3S)-3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]acetic acid (PubChem CID 96553828) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-[(3S)-3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]acetic acid
PubChem CID96553828
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name2-[(3S)-3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(C[C@H]1CCCN(CC(=O)O)C1)C1CC1
InChIInChI=1S/C16H28N2O4/c1-16(2,3)22-15(21)18(13-6-7-13)10-12-5-4-8-17(9-12)11-14(19)20/h12-13H,4-11H2,1-3H3,(H,19,20)/t12-/m0/s1
InChIKeyNRUBRRUGRAQJCN-LBPRGKRZSA-N
XLogP2.18
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]acetic acid
CID 66566410
tert-butyl N-[[1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-cyclopropylcarbamate
CID 66566243
2-[(3S)-3-[[cyclopropyl(methyl)amino]methyl]piperidin-1-yl]acetic acid
CID 96554931
2-[2-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]acetic acid
CID 66566450
tert-butyl N-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]methyl]-N-cyclopropylcarbamate
CID 96553589
2-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]acetic acid
CID 96554914
tert-butyl N-[[(3S)-1-(2-aminoacetyl)pyrrolidin-3-yl]methyl]-N-cyclopropylcarbamate
CID 96553670
tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]methyl]-N-cyclopropylcarbamate
CID 66566388
tert-butyl N-(cyclohexylmethyl)-N-piperidin-4-ylcarbamate
CID 22120289
tert-butyl N-[[1-[2-oxo-2-(propylamino)ethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 60565340
2-[cyclooctyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 22476048
3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylic acid
CID 67045293

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]acetic acid (CID 96553828) is 2-[(3S)-3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]acetic acid is CC(C)(C)OC(=O)N(C[C@H]1CCCN(CC(=O)O)C1)C1CC1.
What is the InChIKey of 2-[(3S)-3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]acetic acid?
The InChIKey is NRUBRRUGRAQJCN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-16(2,3)22-15(21)18(13-6-7-13)10-12-5-4-8-17(9-12)11-14(19)20/h12-13H,4-11H2,1-3H3,(H,19,20)/t12-/m0/s1.
What are the key properties of 2-[(3S)-3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]acetic acid?
2-[(3S)-3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]acetic acid has a molecular weight of 312.41 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 96553828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).