trans-ethyl (1S,3R)-3-cyano-1-(ethoxycarbonylamino)cyclopentane-1-carboxylate

C12H18N2O4 — CID 10912075

IUPACtrans-ethyl (1S,3R)-3-cyano-1-(ethoxycarbonylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)N[C@@]1(C(=O)OCC)CC[C@@H](C#N)C1
InChIInChI=1S/C12H18N2O4/c1-3-17-10(15)12(14-11(16)18-4-2)6-5-9(7-12)8-13/h9H,3-7H2,1-2H3,(H,14,16)/t9-,12+/m1/s1
InChIKeyBGXPUIPZOKRXHL-SKDRFNHKSA-N
MW254.29 g/mol
LogP1.36
Rot. Bonds4

About trans-ethyl (1S,3R)-3-cyano-1-(ethoxycarbonylamino)cyclopentane-1-carboxylate

trans-ethyl (1S,3R)-3-cyano-1-(ethoxycarbonylamino)cyclopentane-1-carboxylate (PubChem CID 10912075) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is trans-ethyl (1S,3R)-3-cyano-1-(ethoxycarbonylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,3R)-3-cyano-1-(ethoxycarbonylamino)cyclopentane-1-carboxylate
PubChem CID10912075
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Nametrans-ethyl (1S,3R)-3-cyano-1-(ethoxycarbonylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)N[C@@]1(C(=O)OCC)CC[C@@H](C#N)C1
InChIInChI=1S/C12H18N2O4/c1-3-17-10(15)12(14-11(16)18-4-2)6-5-9(7-12)8-13/h9H,3-7H2,1-2H3,(H,14,16)/t9-,12+/m1/s1
InChIKeyBGXPUIPZOKRXHL-SKDRFNHKSA-N
XLogP1.36
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze trans-ethyl (1S,3R)-3-cyano-1-(ethoxycarbonylamino)cyclopentane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-amino-3-cyanocyclopentane-1-carboxylate
CID 163217382
trans-ethyl (1S,3R)-3-iodo-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 101222822
ethyl 1-[(1-ethoxycarbonylcyclopropyl)carbamoylamino]cyclopropane-1-carboxylate
CID 53399515
ethyl N-[1-(2-bromoacetyl)cyclopropyl]carbamate
CID 104701385
1-(ethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 24699851
ethyl 1-(ethylamino)-3-methylsulfanylcyclopentane-1-carboxylate
CID 79653865
ethyl 4-tert-butyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate
CID 55063384
ethyl 4-tert-butyl-1-(propylamino)cyclohexane-1-carboxylate
CID 60797035
ethyl 3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 170909922
pentadecyl 1-(ethoxycarbonylamino)cyclopentane-1-carboxylate
CID 91722475
nonyl 1-(ethoxycarbonylamino)cyclopentane-1-carboxylate
CID 91722454
trans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate
CID 134845665

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,3R)-3-cyano-1-(ethoxycarbonylamino)cyclopentane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,3R)-3-cyano-1-(ethoxycarbonylamino)cyclopentane-1-carboxylate (CID 10912075) is trans-ethyl (1S,3R)-3-cyano-1-(ethoxycarbonylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,3R)-3-cyano-1-(ethoxycarbonylamino)cyclopentane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,3R)-3-cyano-1-(ethoxycarbonylamino)cyclopentane-1-carboxylate is CCOC(=O)N[C@@]1(C(=O)OCC)CC[C@@H](C#N)C1.
What is the InChIKey of trans-ethyl (1S,3R)-3-cyano-1-(ethoxycarbonylamino)cyclopentane-1-carboxylate?
The InChIKey is BGXPUIPZOKRXHL-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-17-10(15)12(14-11(16)18-4-2)6-5-9(7-12)8-13/h9H,3-7H2,1-2H3,(H,14,16)/t9-,12+/m1/s1.
What are the key properties of trans-ethyl (1S,3R)-3-cyano-1-(ethoxycarbonylamino)cyclopentane-1-carboxylate?
trans-ethyl (1S,3R)-3-cyano-1-(ethoxycarbonylamino)cyclopentane-1-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,3R)-3-cyano-1-(ethoxycarbonylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 10912075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).