tert-butyl (1S,2S,5R)-2-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate

C31H45NO4 — CID 102278739

IUPACtert-butyl (1S,2S,5R)-2-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
SMILESCOc1ccc(CN([C@@H]2CC[C@H](C(C)(C)C)[C@@H]2C(=O)OC(C)(C)C)[C@@H](C)c2ccccc2)cc1OC
InChIInChI=1S/C31H45NO4/c1-21(23-13-11-10-12-14-23)32(20-22-15-18-26(34-8)27(19-22)35-9)25-17-16-24(30(2,3)4)28(25)29(33)36-31(5,6)7/h10-15,18-19,21,24-25,28H,16-17,20H2,1-9H3/t21-,24-,25+,28-/m0/s1
InChIKeyDNDDBWHEAUOBLX-WVZMWUMTSA-N
MW495.70 g/mol
LogP7.05
Rot. Bonds8

About tert-butyl (1S,2S,5R)-2-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate

tert-butyl (1S,2S,5R)-2-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate (PubChem CID 102278739) has the molecular formula C31H45NO4 and a molecular weight of 495.70 g/mol. Its IUPAC name is tert-butyl (1S,2S,5R)-2-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,5R)-2-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
PubChem CID102278739
Molecular FormulaC31H45NO4
Molecular Weight495.70 g/mol
Exact Mass495.33
IUPAC Nametert-butyl (1S,2S,5R)-2-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
SMILESCOc1ccc(CN([C@@H]2CC[C@H](C(C)(C)C)[C@@H]2C(=O)OC(C)(C)C)[C@@H](C)c2ccccc2)cc1OC
InChIInChI=1S/C31H45NO4/c1-21(23-13-11-10-12-14-23)32(20-22-15-18-26(34-8)27(19-22)35-9)25-17-16-24(30(2,3)4)28(25)29(33)36-31(5,6)7/h10-15,18-19,21,24-25,28H,16-17,20H2,1-9H3/t21-,24-,25+,28-/m0/s1
InChIKeyDNDDBWHEAUOBLX-WVZMWUMTSA-N
XLogP7.05
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.70
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (1R,2R,3R)-2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-3-methoxycyclopentane-1-carboxylate
CID 102589164
tert-butyl (1S,2S,3R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-methylcyclopentane-1-carboxylate
CID 11280853
tert-butyl (1R,2S,3S)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate
CID 11763272
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-(1-phenylethyl)benzamide
CID 42695710
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-[(1R)-1-phenylethyl]acetamide
CID 2535329
(2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;1-phenylethanamine
CID 70584802
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55123362
2-[benzyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-(2-methylpropyl)-2-phenylacetamide
CID 133236927
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-phenylpentanamide
CID 55383274
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-1-phenylethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 165389446
N-cyclopropyl-2-(3,4-dimethoxyphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 56684341
N-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-N'-(1-phenylethyl)propanediamide
CID 108962124

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,5R)-2-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of tert-butyl (1S,2S,5R)-2-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate (CID 102278739) is tert-butyl (1S,2S,5R)-2-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,5R)-2-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,5R)-2-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate is COc1ccc(CN([C@@H]2CC[C@H](C(C)(C)C)[C@@H]2C(=O)OC(C)(C)C)[C@@H](C)c2ccccc2)cc1OC.
What is the InChIKey of tert-butyl (1S,2S,5R)-2-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate?
The InChIKey is DNDDBWHEAUOBLX-WVZMWUMTSA-N. The full InChI is InChI=1S/C31H45NO4/c1-21(23-13-11-10-12-14-23)32(20-22-15-18-26(34-8)27(19-22)35-9)25-17-16-24(30(2,3)4)28(25)29(33)36-31(5,6)7/h10-15,18-19,21,24-25,28H,16-17,20H2,1-9H3/t21-,24-,25+,28-/m0/s1.
What are the key properties of tert-butyl (1S,2S,5R)-2-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate?
tert-butyl (1S,2S,5R)-2-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate has a molecular weight of 495.70 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,5R)-2-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 102278739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).