cis-(1S,4R)-1-acetamido-4-(2-aminoethyl)-N-tert-butyl-2-prop-2-enylcyclopentane-1-carboxamide

C17H31N3O2 — CID 141443821

IUPACcis-(1S,4R)-1-acetamido-4-(2-aminoethyl)-N-tert-butyl-2-prop-2-enylcyclopentane-1-carboxamide
SMILESC=CCC1C[C@H](CCN)C[C@@]1(NC(C)=O)C(=O)NC(C)(C)C
InChIInChI=1S/C17H31N3O2/c1-6-7-14-10-13(8-9-18)11-17(14,19-12(2)21)15(22)20-16(3,4)5/h6,13-14H,1,7-11,18H2,2-5H3,(H,19,21)(H,20,22)/t13-,14?,17-/m0/s1
InChIKeyMNAFOJATZZSSLZ-PYCCJBKGSA-N
MW309.45 g/mol
LogP1.73
Rot. Bonds6

About cis-(1S,4R)-1-acetamido-4-(2-aminoethyl)-N-tert-butyl-2-prop-2-enylcyclopentane-1-carboxamide

cis-(1S,4R)-1-acetamido-4-(2-aminoethyl)-N-tert-butyl-2-prop-2-enylcyclopentane-1-carboxamide (PubChem CID 141443821) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is cis-(1S,4R)-1-acetamido-4-(2-aminoethyl)-N-tert-butyl-2-prop-2-enylcyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,4R)-1-acetamido-4-(2-aminoethyl)-N-tert-butyl-2-prop-2-enylcyclopentane-1-carboxamide
PubChem CID141443821
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Namecis-(1S,4R)-1-acetamido-4-(2-aminoethyl)-N-tert-butyl-2-prop-2-enylcyclopentane-1-carboxamide
SMILESC=CCC1C[C@H](CCN)C[C@@]1(NC(C)=O)C(=O)NC(C)(C)C
InChIInChI=1S/C17H31N3O2/c1-6-7-14-10-13(8-9-18)11-17(14,19-12(2)21)15(22)20-16(3,4)5/h6,13-14H,1,7-11,18H2,2-5H3,(H,19,21)(H,20,22)/t13-,14?,17-/m0/s1
InChIKeyMNAFOJATZZSSLZ-PYCCJBKGSA-N
XLogP1.73
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,4R)-1-acetamido-4-(2-aminoethyl)-N-tert-butyl-2-prop-2-enylcyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,4R)-1-acetamido-4-(2-aminoethyl)-N-tert-butyl-2-prop-2-enylcyclopentane-1-carboxamide (CID 141443821) is cis-(1S,4R)-1-acetamido-4-(2-aminoethyl)-N-tert-butyl-2-prop-2-enylcyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,4R)-1-acetamido-4-(2-aminoethyl)-N-tert-butyl-2-prop-2-enylcyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,4R)-1-acetamido-4-(2-aminoethyl)-N-tert-butyl-2-prop-2-enylcyclopentane-1-carboxamide is C=CCC1C[C@H](CCN)C[C@@]1(NC(C)=O)C(=O)NC(C)(C)C.
What is the InChIKey of cis-(1S,4R)-1-acetamido-4-(2-aminoethyl)-N-tert-butyl-2-prop-2-enylcyclopentane-1-carboxamide?
The InChIKey is MNAFOJATZZSSLZ-PYCCJBKGSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-6-7-14-10-13(8-9-18)11-17(14,19-12(2)21)15(22)20-16(3,4)5/h6,13-14H,1,7-11,18H2,2-5H3,(H,19,21)(H,20,22)/t13-,14?,17-/m0/s1.
What are the key properties of cis-(1S,4R)-1-acetamido-4-(2-aminoethyl)-N-tert-butyl-2-prop-2-enylcyclopentane-1-carboxamide?
cis-(1S,4R)-1-acetamido-4-(2-aminoethyl)-N-tert-butyl-2-prop-2-enylcyclopentane-1-carboxamide has a molecular weight of 309.45 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,4R)-1-acetamido-4-(2-aminoethyl)-N-tert-butyl-2-prop-2-enylcyclopentane-1-carboxamide is sourced from PubChem (CID 141443821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).