cis-methyl (1R,5R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-propan-2-ylcyclopentane-1-carboxylate

C25H33NO2 — CID 138973736

IUPACcis-methyl (1R,5R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-propan-2-ylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1C(N(Cc2ccccc2)[C@@H](C)c2ccccc2)CC[C@@H]1C(C)C
InChIInChI=1S/C25H33NO2/c1-18(2)22-15-16-23(24(22)25(27)28-4)26(17-20-11-7-5-8-12-20)19(3)21-13-9-6-10-14-21/h5-14,18-19,22-24H,15-17H2,1-4H3/t19-,22+,23?,24+/m0/s1
InChIKeySZQRGVWTYGHXMB-TZYBQGEBSA-N
MW379.54 g/mol
LogP5.47
Rot. Bonds7

About cis-methyl (1R,5R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-propan-2-ylcyclopentane-1-carboxylate

cis-methyl (1R,5R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-propan-2-ylcyclopentane-1-carboxylate (PubChem CID 138973736) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is cis-methyl (1R,5R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-propan-2-ylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,5R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-propan-2-ylcyclopentane-1-carboxylate
PubChem CID138973736
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Namecis-methyl (1R,5R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-propan-2-ylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1C(N(Cc2ccccc2)[C@@H](C)c2ccccc2)CC[C@@H]1C(C)C
InChIInChI=1S/C25H33NO2/c1-18(2)22-15-16-23(24(22)25(27)28-4)26(17-20-11-7-5-8-12-20)19(3)21-13-9-6-10-14-21/h5-14,18-19,22-24H,15-17H2,1-4H3/t19-,22+,23?,24+/m0/s1
InChIKeySZQRGVWTYGHXMB-TZYBQGEBSA-N
XLogP5.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze cis-methyl (1R,5R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-propan-2-ylcyclopentane-1-carboxylate with MolForge

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Related Compounds

(+/-)-threo-N-(2-Phenylethyl)methylphenidate
CID 52943716
(+/-)-threo-N-(6-Phenylhexyl)methylphenidate
CID 52945263
(+/-)-threo-N-(4-Phenylbutyl)methylphenidate
CID 52946144
(+/-)-threo-N-Allylmethylphenidate
CID 52947332
N-Benzylmethylphenidate
CID 52948224
(+/-)-threo-N-(3-Phenylpropyl)methylphenidate
CID 52948633
(R)-Methyl 3-(4'-(2-(2-Methylpyrrolidin-1-yl)ethyl)biphenyl-4-yl)propanoate
CID 78324787
(+/-)-threo-N-(5-Phenylpentyl)methylphenidate
CID 52943691
Butaverine
CID 189889
Methyl 1-benzyl-3-phenylaziridine-2-carboxylate
CID 15749601
4-Piperidinol, 1-benzyl-2,2,6,6-tetramethyl-, hydrocinnamate
CID 64838
1-Piperidinepropionic acid, beta-phenyl-, methyl ester
CID 201865

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,5R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-propan-2-ylcyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,5R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-propan-2-ylcyclopentane-1-carboxylate (CID 138973736) is cis-methyl (1R,5R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-propan-2-ylcyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,5R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-propan-2-ylcyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,5R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-propan-2-ylcyclopentane-1-carboxylate is COC(=O)[C@H]1C(N(Cc2ccccc2)[C@@H](C)c2ccccc2)CC[C@@H]1C(C)C.
What is the InChIKey of cis-methyl (1R,5R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-propan-2-ylcyclopentane-1-carboxylate?
The InChIKey is SZQRGVWTYGHXMB-TZYBQGEBSA-N. The full InChI is InChI=1S/C25H33NO2/c1-18(2)22-15-16-23(24(22)25(27)28-4)26(17-20-11-7-5-8-12-20)19(3)21-13-9-6-10-14-21/h5-14,18-19,22-24H,15-17H2,1-4H3/t19-,22+,23?,24+/m0/s1.
What are the key properties of cis-methyl (1R,5R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-propan-2-ylcyclopentane-1-carboxylate?
cis-methyl (1R,5R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-propan-2-ylcyclopentane-1-carboxylate has a molecular weight of 379.54 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,5R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-propan-2-ylcyclopentane-1-carboxylate is sourced from PubChem (CID 138973736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).