N-[3-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-3-methoxybenzamide

C17H24N2O5 — CID 91778813

IUPACN-[3-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-3-methoxybenzamide
SMILESCCO[C@H]1CN(C(=O)CCNC(=O)c2cccc(OC)c2)C[C@@H]1O
InChIInChI=1S/C17H24N2O5/c1-3-24-15-11-19(10-14(15)20)16(21)7-8-18-17(22)12-5-4-6-13(9-12)23-2/h4-6,9,14-15,20H,3,7-8,10-11H2,1-2H3,(H,18,22)/t14-,15-/m0/s1
InChIKeyXPPHKBMZYWDJPN-GJZGRUSLSA-N
MW336.39 g/mol
LogP0.42
Rot. Bonds7

About N-[3-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-3-methoxybenzamide

N-[3-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-3-methoxybenzamide (PubChem CID 91778813) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is N-[3-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-3-methoxybenzamide
PubChem CID91778813
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC NameN-[3-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-3-methoxybenzamide
SMILESCCO[C@H]1CN(C(=O)CCNC(=O)c2cccc(OC)c2)C[C@@H]1O
InChIInChI=1S/C17H24N2O5/c1-3-24-15-11-19(10-14(15)20)16(21)7-8-18-17(22)12-5-4-6-13(9-12)23-2/h4-6,9,14-15,20H,3,7-8,10-11H2,1-2H3,(H,18,22)/t14-,15-/m0/s1
InChIKeyXPPHKBMZYWDJPN-GJZGRUSLSA-N
XLogP0.42
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-3-methoxybenzamide?
The IUPAC name of N-[3-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-3-methoxybenzamide (CID 91778813) is N-[3-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-3-methoxybenzamide.
What is the SMILES notation for N-[3-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-3-methoxybenzamide?
The canonical SMILES for N-[3-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-3-methoxybenzamide is CCO[C@H]1CN(C(=O)CCNC(=O)c2cccc(OC)c2)C[C@@H]1O.
What is the InChIKey of N-[3-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-3-methoxybenzamide?
The InChIKey is XPPHKBMZYWDJPN-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-3-24-15-11-19(10-14(15)20)16(21)7-8-18-17(22)12-5-4-6-13(9-12)23-2/h4-6,9,14-15,20H,3,7-8,10-11H2,1-2H3,(H,18,22)/t14-,15-/m0/s1.
What are the key properties of N-[3-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-3-methoxybenzamide?
N-[3-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-3-methoxybenzamide has a molecular weight of 336.39 g/mol, XLogP of 0.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-3-methoxybenzamide is sourced from PubChem (CID 91778813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).