[2-[4-(hydroxymethyl)benzoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] carbamate

C16H20N2O4 — CID 175578622

IUPAC[2-[4-(hydroxymethyl)benzoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] carbamate
SMILESNC(=O)OC1CCC2CN(C(=O)c3ccc(CO)cc3)CC21
InChIInChI=1S/C16H20N2O4/c17-16(21)22-14-6-5-12-7-18(8-13(12)14)15(20)11-3-1-10(9-19)2-4-11/h1-4,12-14,19H,5-9H2,(H2,17,21)
InChIKeyLTQPDZDDMOVDCQ-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.12
Rot. Bonds3

About [2-[4-(hydroxymethyl)benzoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] carbamate

[2-[4-(hydroxymethyl)benzoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] carbamate (PubChem CID 175578622) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is [2-[4-(hydroxymethyl)benzoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] carbamate.

Molecular Properties

Compound Name[2-[4-(hydroxymethyl)benzoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] carbamate
PubChem CID175578622
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name[2-[4-(hydroxymethyl)benzoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] carbamate
SMILESNC(=O)OC1CCC2CN(C(=O)c3ccc(CO)cc3)CC21
InChIInChI=1S/C16H20N2O4/c17-16(21)22-14-6-5-12-7-18(8-13(12)14)15(20)11-3-1-10(9-19)2-4-11/h1-4,12-14,19H,5-9H2,(H2,17,21)
InChIKeyLTQPDZDDMOVDCQ-UHFFFAOYSA-N
XLogP1.12
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[4-(hydroxymethyl)phenyl]methanone
CID 133115424
[4-(hydroxymethyl)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261496
[4-(hydroxymethyl)phenyl]-morpholin-4-ylmethanone
CID 60635795
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-ethylphenyl)methanone
CID 43596222
(4aS,8aR)-1-(2-aminoethyl)-6-[4-(hydroxymethyl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154892014
4-[4-(hydroxymethyl)benzoyl]piperazine-2,6-dione
CID 66083005
(3R,4R)-4-cyclopropyl-1-[4-(cyclopropylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 120979260
methyl 2-[4-[4-(hydroxymethyl)benzoyl]morpholin-2-yl]acetate
CID 115535924
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(methoxymethyl)phenyl]methanone;hydrochloride
CID 120656789
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(4-ethylphenyl)methanone
CID 74881662
[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl] carbamate
CID 175174460

Frequently Asked Questions

What is the IUPAC name of [2-[4-(hydroxymethyl)benzoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] carbamate?
The IUPAC name of [2-[4-(hydroxymethyl)benzoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] carbamate (CID 175578622) is [2-[4-(hydroxymethyl)benzoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] carbamate.
What is the SMILES notation for [2-[4-(hydroxymethyl)benzoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] carbamate?
The canonical SMILES for [2-[4-(hydroxymethyl)benzoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] carbamate is NC(=O)OC1CCC2CN(C(=O)c3ccc(CO)cc3)CC21.
What is the InChIKey of [2-[4-(hydroxymethyl)benzoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] carbamate?
The InChIKey is LTQPDZDDMOVDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c17-16(21)22-14-6-5-12-7-18(8-13(12)14)15(20)11-3-1-10(9-19)2-4-11/h1-4,12-14,19H,5-9H2,(H2,17,21).
What are the key properties of [2-[4-(hydroxymethyl)benzoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] carbamate?
[2-[4-(hydroxymethyl)benzoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] carbamate has a molecular weight of 304.35 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(hydroxymethyl)benzoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] carbamate is sourced from PubChem (CID 175578622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).