benzyl N-[(3R)-1-[(2S,3R)-2-amino-3-(cyclohexylmethoxy)butanoyl]piperidin-3-yl]carbamate

C24H37N3O4 — CID 171593752

IUPACbenzyl N-[(3R)-1-[(2S,3R)-2-amino-3-(cyclohexylmethoxy)butanoyl]piperidin-3-yl]carbamate
SMILESC[C@@H](OCC1CCCCC1)[C@H](N)C(=O)N1CCC[C@@H](NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C24H37N3O4/c1-18(30-16-19-9-4-2-5-10-19)22(25)23(28)27-14-8-13-21(15-27)26-24(29)31-17-20-11-6-3-7-12-20/h3,6-7,11-12,18-19,21-22H,2,4-5,8-10,13-17,25H2,1H3,(H,26,29)/t18-,21-,22+/m1/s1
InChIKeyCPZWHTUKPLQDPN-QIJUGHKUSA-N
MW431.58 g/mol
LogP3.22
Rot. Bonds8

About benzyl N-[(3R)-1-[(2S,3R)-2-amino-3-(cyclohexylmethoxy)butanoyl]piperidin-3-yl]carbamate

benzyl N-[(3R)-1-[(2S,3R)-2-amino-3-(cyclohexylmethoxy)butanoyl]piperidin-3-yl]carbamate (PubChem CID 171593752) has the molecular formula C24H37N3O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is benzyl N-[(3R)-1-[(2S,3R)-2-amino-3-(cyclohexylmethoxy)butanoyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R)-1-[(2S,3R)-2-amino-3-(cyclohexylmethoxy)butanoyl]piperidin-3-yl]carbamate
PubChem CID171593752
Molecular FormulaC24H37N3O4
Molecular Weight431.58 g/mol
Exact Mass431.28
IUPAC Namebenzyl N-[(3R)-1-[(2S,3R)-2-amino-3-(cyclohexylmethoxy)butanoyl]piperidin-3-yl]carbamate
SMILESC[C@@H](OCC1CCCCC1)[C@H](N)C(=O)N1CCC[C@@H](NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C24H37N3O4/c1-18(30-16-19-9-4-2-5-10-19)22(25)23(28)27-14-8-13-21(15-27)26-24(29)31-17-20-11-6-3-7-12-20/h3,6-7,11-12,18-19,21-22H,2,4-5,8-10,13-17,25H2,1H3,(H,26,29)/t18-,21-,22+/m1/s1
InChIKeyCPZWHTUKPLQDPN-QIJUGHKUSA-N
XLogP3.22
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-1-[(2S,3R)-2-amino-3-(cyclohexylmethoxy)butanoyl]piperidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3R)-1-[(2S,3R)-2-amino-3-(cyclohexylmethoxy)butanoyl]piperidin-3-yl]carbamate (CID 171593752) is benzyl N-[(3R)-1-[(2S,3R)-2-amino-3-(cyclohexylmethoxy)butanoyl]piperidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R)-1-[(2S,3R)-2-amino-3-(cyclohexylmethoxy)butanoyl]piperidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3R)-1-[(2S,3R)-2-amino-3-(cyclohexylmethoxy)butanoyl]piperidin-3-yl]carbamate is C[C@@H](OCC1CCCCC1)[C@H](N)C(=O)N1CCC[C@@H](NC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[(3R)-1-[(2S,3R)-2-amino-3-(cyclohexylmethoxy)butanoyl]piperidin-3-yl]carbamate?
The InChIKey is CPZWHTUKPLQDPN-QIJUGHKUSA-N. The full InChI is InChI=1S/C24H37N3O4/c1-18(30-16-19-9-4-2-5-10-19)22(25)23(28)27-14-8-13-21(15-27)26-24(29)31-17-20-11-6-3-7-12-20/h3,6-7,11-12,18-19,21-22H,2,4-5,8-10,13-17,25H2,1H3,(H,26,29)/t18-,21-,22+/m1/s1.
What are the key properties of benzyl N-[(3R)-1-[(2S,3R)-2-amino-3-(cyclohexylmethoxy)butanoyl]piperidin-3-yl]carbamate?
benzyl N-[(3R)-1-[(2S,3R)-2-amino-3-(cyclohexylmethoxy)butanoyl]piperidin-3-yl]carbamate has a molecular weight of 431.58 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R)-1-[(2S,3R)-2-amino-3-(cyclohexylmethoxy)butanoyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 171593752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).