1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride

C20H31ClN2O3 — CID 163336860

IUPAC1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
SMILESCOc1ccc(CCC(=O)N2CCC([C@@H]3CNC[C@H]3CO)CC2)cc1.Cl
InChIInChI=1S/C20H30N2O3.ClH/c1-25-18-5-2-15(3-6-18)4-7-20(24)22-10-8-16(9-11-22)19-13-21-12-17(19)14-23;/h2-3,5-6,16-17,19,21,23H,4,7-14H2,1H3;1H/t17-,19-;/m0./s1
InChIKeyYPSWDMBEAALQDX-QQTWVUFVSA-N
MW382.93 g/mol
LogP2.12
Rot. Bonds6

About 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride

1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride (PubChem CID 163336860) has the molecular formula C20H31ClN2O3 and a molecular weight of 382.93 g/mol. Its IUPAC name is 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
PubChem CID163336860
Molecular FormulaC20H31ClN2O3
Molecular Weight382.93 g/mol
Exact Mass382.20
IUPAC Name1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
SMILESCOc1ccc(CCC(=O)N2CCC([C@@H]3CNC[C@H]3CO)CC2)cc1.Cl
InChIInChI=1S/C20H30N2O3.ClH/c1-25-18-5-2-15(3-6-18)4-7-20(24)22-10-8-16(9-11-22)19-13-21-12-17(19)14-23;/h2-3,5-6,16-17,19,21,23H,4,7-14H2,1H3;1H/t17-,19-;/m0./s1
InChIKeyYPSWDMBEAALQDX-QQTWVUFVSA-N
XLogP2.12
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.93
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride?
The IUPAC name of 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride (CID 163336860) is 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride is COc1ccc(CCC(=O)N2CCC([C@@H]3CNC[C@H]3CO)CC2)cc1.Cl.
What is the InChIKey of 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride?
The InChIKey is YPSWDMBEAALQDX-QQTWVUFVSA-N. The full InChI is InChI=1S/C20H30N2O3.ClH/c1-25-18-5-2-15(3-6-18)4-7-20(24)22-10-8-16(9-11-22)19-13-21-12-17(19)14-23;/h2-3,5-6,16-17,19,21,23H,4,7-14H2,1H3;1H/t17-,19-;/m0./s1.
What are the key properties of 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride?
1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride has a molecular weight of 382.93 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 163336860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).