2-[(3R,5S)-5-(azetidine-1-carbonyl)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-1-(1-hydroxynaphthalen-2-yl)ethanone

C27H34N2O3 — CID 162107896

IUPAC2-[(3R,5S)-5-(azetidine-1-carbonyl)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-1-(1-hydroxynaphthalen-2-yl)ethanone
SMILESO=C(C[C@H]1C[C@@H](C(=O)N2CCC2)N(CC2CCCCC2)C1)c1ccc2ccccc2c1O
InChIInChI=1S/C27H34N2O3/c30-25(23-12-11-21-9-4-5-10-22(21)26(23)31)16-20-15-24(27(32)28-13-6-14-28)29(18-20)17-19-7-2-1-3-8-19/h4-5,9-12,19-20,24,31H,1-3,6-8,13-18H2/t20-,24+/m1/s1
InChIKeyZFTDQWXXHDPXRH-YKSBVNFPSA-N
MW434.58 g/mol
LogP4.62
Rot. Bonds6

About 2-[(3R,5S)-5-(azetidine-1-carbonyl)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-1-(1-hydroxynaphthalen-2-yl)ethanone

2-[(3R,5S)-5-(azetidine-1-carbonyl)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-1-(1-hydroxynaphthalen-2-yl)ethanone (PubChem CID 162107896) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-[(3R,5S)-5-(azetidine-1-carbonyl)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-1-(1-hydroxynaphthalen-2-yl)ethanone.

Molecular Properties

Compound Name2-[(3R,5S)-5-(azetidine-1-carbonyl)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-1-(1-hydroxynaphthalen-2-yl)ethanone
PubChem CID162107896
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name2-[(3R,5S)-5-(azetidine-1-carbonyl)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-1-(1-hydroxynaphthalen-2-yl)ethanone
SMILESO=C(C[C@H]1C[C@@H](C(=O)N2CCC2)N(CC2CCCCC2)C1)c1ccc2ccccc2c1O
InChIInChI=1S/C27H34N2O3/c30-25(23-12-11-21-9-4-5-10-22(21)26(23)31)16-20-15-24(27(32)28-13-6-14-28)29(18-20)17-19-7-2-1-3-8-19/h4-5,9-12,19-20,24,31H,1-3,6-8,13-18H2/t20-,24+/m1/s1
InChIKeyZFTDQWXXHDPXRH-YKSBVNFPSA-N
XLogP4.62
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-5-(azetidine-1-carbonyl)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-1-(1-hydroxynaphthalen-2-yl)ethanone?
The IUPAC name of 2-[(3R,5S)-5-(azetidine-1-carbonyl)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-1-(1-hydroxynaphthalen-2-yl)ethanone (CID 162107896) is 2-[(3R,5S)-5-(azetidine-1-carbonyl)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-1-(1-hydroxynaphthalen-2-yl)ethanone.
What is the SMILES notation for 2-[(3R,5S)-5-(azetidine-1-carbonyl)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-1-(1-hydroxynaphthalen-2-yl)ethanone?
The canonical SMILES for 2-[(3R,5S)-5-(azetidine-1-carbonyl)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-1-(1-hydroxynaphthalen-2-yl)ethanone is O=C(C[C@H]1C[C@@H](C(=O)N2CCC2)N(CC2CCCCC2)C1)c1ccc2ccccc2c1O.
What is the InChIKey of 2-[(3R,5S)-5-(azetidine-1-carbonyl)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-1-(1-hydroxynaphthalen-2-yl)ethanone?
The InChIKey is ZFTDQWXXHDPXRH-YKSBVNFPSA-N. The full InChI is InChI=1S/C27H34N2O3/c30-25(23-12-11-21-9-4-5-10-22(21)26(23)31)16-20-15-24(27(32)28-13-6-14-28)29(18-20)17-19-7-2-1-3-8-19/h4-5,9-12,19-20,24,31H,1-3,6-8,13-18H2/t20-,24+/m1/s1.
What are the key properties of 2-[(3R,5S)-5-(azetidine-1-carbonyl)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-1-(1-hydroxynaphthalen-2-yl)ethanone?
2-[(3R,5S)-5-(azetidine-1-carbonyl)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-1-(1-hydroxynaphthalen-2-yl)ethanone has a molecular weight of 434.58 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-5-(azetidine-1-carbonyl)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-1-(1-hydroxynaphthalen-2-yl)ethanone is sourced from PubChem (CID 162107896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).