cis-tert-butyl (1S,2R)-2-[benzyl-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]amino]cyclopentane-1-carboxylate

C25H35NO2 — CID 70249138

IUPACcis-tert-butyl (1S,2R)-2-[benzyl-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]amino]cyclopentane-1-carboxylate
SMILESCC[C@]1(N(Cc2ccccc2)[C@@H]2CCC[C@@H]2C(=O)OC(C)(C)C)C=CC=CC1
InChIInChI=1S/C25H35NO2/c1-5-25(17-10-7-11-18-25)26(19-20-13-8-6-9-14-20)22-16-12-15-21(22)23(27)28-24(2,3)4/h6-11,13-14,17,21-22H,5,12,15-16,18-19H2,1-4H3/t21-,22+,25-/m0/s1
InChIKeyBBFJDLLHNGNOTF-FBLLAGFSSA-N
MW381.56 g/mol
LogP5.66
Rot. Bonds6

About cis-tert-butyl (1S,2R)-2-[benzyl-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]amino]cyclopentane-1-carboxylate

cis-tert-butyl (1S,2R)-2-[benzyl-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]amino]cyclopentane-1-carboxylate (PubChem CID 70249138) has the molecular formula C25H35NO2 and a molecular weight of 381.56 g/mol. Its IUPAC name is cis-tert-butyl (1S,2R)-2-[benzyl-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1S,2R)-2-[benzyl-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]amino]cyclopentane-1-carboxylate
PubChem CID70249138
Molecular FormulaC25H35NO2
Molecular Weight381.56 g/mol
Exact Mass381.27
IUPAC Namecis-tert-butyl (1S,2R)-2-[benzyl-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]amino]cyclopentane-1-carboxylate
SMILESCC[C@]1(N(Cc2ccccc2)[C@@H]2CCC[C@@H]2C(=O)OC(C)(C)C)C=CC=CC1
InChIInChI=1S/C25H35NO2/c1-5-25(17-10-7-11-18-25)26(19-20-13-8-6-9-14-20)22-16-12-15-21(22)23(27)28-24(2,3)4/h6-11,13-14,17,21-22H,5,12,15-16,18-19H2,1-4H3/t21-,22+,25-/m0/s1
InChIKeyBBFJDLLHNGNOTF-FBLLAGFSSA-N
XLogP5.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze cis-tert-butyl (1S,2R)-2-[benzyl-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]amino]cyclopentane-1-carboxylate with MolForge

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Related Compounds

cis-tert-butyl (1R,2S)-2-[benzyl(2-phenylethyl)amino]cyclopentane-1-carboxylate
CID 70249216
trans-tert-butyl (1S,2S)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 140502070
cis-tert-butyl (1S,2R)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 10385071
tert-butyl (1R,2S,3R)-2-(dibenzylamino)-3-methylcyclopentane-1-carboxylate
CID 11360978
2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate;4,4-dimethylhex-1-ene
CID 90764767
tert-butyl (1S,2S,3R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-methylcyclopentane-1-carboxylate
CID 11280853
tert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-3-carboxylate
CID 11164899
tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate
CID 71501992
ditert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate
CID 11784922
tert-butyl (1S,2R,3R)-3-[bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]-2-hydroxycyclohexane-1-carboxylate
CID 46932889
tert-butyl (2R,3R)-2-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate
CID 124925235
trans-1-O-tert-butyl 2-O-methyl (1R,2R)-cyclopentane-1,2-dicarboxylate
CID 70286212

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1S,2R)-2-[benzyl-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]amino]cyclopentane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1S,2R)-2-[benzyl-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]amino]cyclopentane-1-carboxylate (CID 70249138) is cis-tert-butyl (1S,2R)-2-[benzyl-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1S,2R)-2-[benzyl-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1S,2R)-2-[benzyl-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]amino]cyclopentane-1-carboxylate is CC[C@]1(N(Cc2ccccc2)[C@@H]2CCC[C@@H]2C(=O)OC(C)(C)C)C=CC=CC1.
What is the InChIKey of cis-tert-butyl (1S,2R)-2-[benzyl-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]amino]cyclopentane-1-carboxylate?
The InChIKey is BBFJDLLHNGNOTF-FBLLAGFSSA-N. The full InChI is InChI=1S/C25H35NO2/c1-5-25(17-10-7-11-18-25)26(19-20-13-8-6-9-14-20)22-16-12-15-21(22)23(27)28-24(2,3)4/h6-11,13-14,17,21-22H,5,12,15-16,18-19H2,1-4H3/t21-,22+,25-/m0/s1.
What are the key properties of cis-tert-butyl (1S,2R)-2-[benzyl-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]amino]cyclopentane-1-carboxylate?
cis-tert-butyl (1S,2R)-2-[benzyl-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]amino]cyclopentane-1-carboxylate has a molecular weight of 381.56 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1S,2R)-2-[benzyl-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 70249138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).