(3aR,6aR)-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid

C15H18N2O4 — CID 142720701

IUPAC(3aR,6aR)-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
SMILESO=C(OCc1ccccc1)N1C[C@H]2CCN(C(=O)O)[C@H]2C1
InChIInChI=1S/C15H18N2O4/c18-14(19)17-7-6-12-8-16(9-13(12)17)15(20)21-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,18,19)/t12-,13+/m1/s1
InChIKeyVXWXCWSKUAHFFT-OLZOCXBDSA-N
MW290.32 g/mol
LogP2.01
Rot. Bonds2

About (3aR,6aR)-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid

(3aR,6aR)-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid (PubChem CID 142720701) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is (3aR,6aR)-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
PubChem CID142720701
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name(3aR,6aR)-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
SMILESO=C(OCc1ccccc1)N1C[C@H]2CCN(C(=O)O)[C@H]2C1
InChIInChI=1S/C15H18N2O4/c18-14(19)17-7-6-12-8-16(9-13(12)17)15(20)21-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,18,19)/t12-,13+/m1/s1
InChIKeyVXWXCWSKUAHFFT-OLZOCXBDSA-N
XLogP2.01
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-2-carboxylate
CID 23255909
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 8-(methylamino)-3-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 156705167
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 141263315
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 118997388
benzyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
CID 27281884

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid (CID 142720701) is (3aR,6aR)-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid is O=C(OCc1ccccc1)N1C[C@H]2CCN(C(=O)O)[C@H]2C1.
What is the InChIKey of (3aR,6aR)-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid?
The InChIKey is VXWXCWSKUAHFFT-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H18N2O4/c18-14(19)17-7-6-12-8-16(9-13(12)17)15(20)21-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,18,19)/t12-,13+/m1/s1.
What are the key properties of (3aR,6aR)-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid?
(3aR,6aR)-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid is sourced from PubChem (CID 142720701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).