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

C28H39NO5 — CID 102589164

IUPACtert-butyl (1R,2R,3R)-2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-3-methoxycyclopentane-1-carboxylate
SMILESCOc1ccc(CN([C@H]2[C@H](OC)CC[C@H]2C(=O)OC(C)(C)C)[C@@H](C)c2ccccc2)cc1OC
InChIInChI=1S/C28H39NO5/c1-19(21-11-9-8-10-12-21)29(18-20-13-15-23(31-5)25(17-20)33-7)26-22(14-16-24(26)32-6)27(30)34-28(2,3)4/h8-13,15,17,19,22,24,26H,14,16,18H2,1-7H3/t19-,22+,24+,26+/m0/s1
InChIKeyHSVPSHUEQMEGJS-SKIBMGEXSA-N
MW469.62 g/mol
LogP5.40
Rot. Bonds9

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

tert-butyl (1R,2R,3R)-2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-3-methoxycyclopentane-1-carboxylate (PubChem CID 102589164) has the molecular formula C28H39NO5 and a molecular weight of 469.62 g/mol. Its IUPAC name is tert-butyl (1R,2R,3R)-2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-3-methoxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,3R)-2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-3-methoxycyclopentane-1-carboxylate
PubChem CID102589164
Molecular FormulaC28H39NO5
Molecular Weight469.62 g/mol
Exact Mass469.28
IUPAC Nametert-butyl (1R,2R,3R)-2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-3-methoxycyclopentane-1-carboxylate
SMILESCOc1ccc(CN([C@H]2[C@H](OC)CC[C@H]2C(=O)OC(C)(C)C)[C@@H](C)c2ccccc2)cc1OC
InChIInChI=1S/C28H39NO5/c1-19(21-11-9-8-10-12-21)29(18-20-13-15-23(31-5)25(17-20)33-7)26-22(14-16-24(26)32-6)27(30)34-28(2,3)4/h8-13,15,17,19,22,24,26H,14,16,18H2,1-7H3/t19-,22+,24+,26+/m0/s1
InChIKeyHSVPSHUEQMEGJS-SKIBMGEXSA-N
XLogP5.40
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.62
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (1S,2S,5R)-2-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 102278739
tert-butyl (1S,2S,3R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-methylcyclopentane-1-carboxylate
CID 11280853
tert-butyl (1R,2S,3R)-2-(dibenzylamino)-3-methylcyclopentane-1-carboxylate
CID 11360978
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate
CID 16724784
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-(1-phenylethyl)benzamide
CID 42695710
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
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55123362
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-phenylpentanamide
CID 55383274
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-[(1R)-1-phenylethyl]acetamide
CID 2535329
N-[(3,4-dimethoxyphenyl)methyl]-N-phenylcarbamoyl chloride
CID 24836611
2-(3,4-dimethoxyphenyl)-N-(1,1-diphenylpropan-2-yl)acetamide
CID 46431995
N-cyclopropyl-2-(3,4-dimethoxyphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 56684341

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,3R)-2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-3-methoxycyclopentane-1-carboxylate?
The IUPAC name of tert-butyl (1R,2R,3R)-2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-3-methoxycyclopentane-1-carboxylate (CID 102589164) is tert-butyl (1R,2R,3R)-2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-3-methoxycyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,3R)-2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-3-methoxycyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,3R)-2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-3-methoxycyclopentane-1-carboxylate is COc1ccc(CN([C@H]2[C@H](OC)CC[C@H]2C(=O)OC(C)(C)C)[C@@H](C)c2ccccc2)cc1OC.
What is the InChIKey of tert-butyl (1R,2R,3R)-2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-3-methoxycyclopentane-1-carboxylate?
The InChIKey is HSVPSHUEQMEGJS-SKIBMGEXSA-N. The full InChI is InChI=1S/C28H39NO5/c1-19(21-11-9-8-10-12-21)29(18-20-13-15-23(31-5)25(17-20)33-7)26-22(14-16-24(26)32-6)27(30)34-28(2,3)4/h8-13,15,17,19,22,24,26H,14,16,18H2,1-7H3/t19-,22+,24+,26+/m0/s1.
What are the key properties of tert-butyl (1R,2R,3R)-2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-3-methoxycyclopentane-1-carboxylate?
tert-butyl (1R,2R,3R)-2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-3-methoxycyclopentane-1-carboxylate has a molecular weight of 469.62 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,3R)-2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-3-methoxycyclopentane-1-carboxylate is sourced from PubChem (CID 102589164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).