(1R)-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid

C21H29NO5 — CID 91461783

IUPAC(1R)-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](C=C1CCC[C@H]1C(=O)O)COCc1ccccc1
InChIInChI=1S/C21H29NO5/c1-21(2,3)27-20(25)22-17(12-16-10-7-11-18(16)19(23)24)14-26-13-15-8-5-4-6-9-15/h4-6,8-9,12,17-18H,7,10-11,13-14H2,1-3H3,(H,22,25)(H,23,24)/t17-,18-/m1/s1
InChIKeyVGUOXGCKHQQAHH-QZTJIDSGSA-N
MW375.47 g/mol
LogP3.91
Rot. Bonds7

About (1R)-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid

(1R)-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid (PubChem CID 91461783) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is (1R)-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid
PubChem CID91461783
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name(1R)-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](C=C1CCC[C@H]1C(=O)O)COCc1ccccc1
InChIInChI=1S/C21H29NO5/c1-21(2,3)27-20(25)22-17(12-16-10-7-11-18(16)19(23)24)14-26-13-15-8-5-4-6-9-15/h4-6,8-9,12,17-18H,7,10-11,13-14H2,1-3H3,(H,22,25)(H,23,24)/t17-,18-/m1/s1
InChIKeyVGUOXGCKHQQAHH-QZTJIDSGSA-N
XLogP3.91
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]cyclopentane-1-carboxylic acid
CID 173472060
(1R)-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]cyclopentane-1-carboxylic acid
CID 91349596
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate
CID 134864361
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
tert-butyl N-[(1R)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylmethoxyethyl]carbamate
CID 10246340
tert-butyl N-[1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 66639988
tert-butyl N-[(2R)-1-phenylmethoxybut-3-yn-2-yl]carbamate
CID 131215086
tert-butyl N-(3,3-difluoro-1-phenylmethoxypent-4-en-2-yl)carbamate
CID 171548047
tert-butyl N-[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 142698252
(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoic acid
CID 102427058

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid?
The IUPAC name of (1R)-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid (CID 91461783) is (1R)-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R)-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R)-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid is CC(C)(C)OC(=O)N[C@H](C=C1CCC[C@H]1C(=O)O)COCc1ccccc1.
What is the InChIKey of (1R)-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid?
The InChIKey is VGUOXGCKHQQAHH-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H29NO5/c1-21(2,3)27-20(25)22-17(12-16-10-7-11-18(16)19(23)24)14-26-13-15-8-5-4-6-9-15/h4-6,8-9,12,17-18H,7,10-11,13-14H2,1-3H3,(H,22,25)(H,23,24)/t17-,18-/m1/s1.
What are the key properties of (1R)-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid?
(1R)-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid has a molecular weight of 375.47 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 91461783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).