N-[(2S)-1-[3-[(3-chloro-4-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

C19H28ClN3O3 — CID 122497708

IUPACN-[(2S)-1-[3-[(3-chloro-4-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2nccc(N3CCCC3)c2Cl)C1
InChIInChI=1S/C19H28ClN3O3/c1-13(22-14(2)24)11-25-16-9-15(10-16)12-26-19-18(20)17(5-6-21-19)23-7-3-4-8-23/h5-6,13,15-16H,3-4,7-12H2,1-2H3,(H,22,24)/t13-,15?,16?/m0/s1
InChIKeyCSEMZNRSMQRNGM-JEYLPNPQSA-N
MW381.90 g/mol
LogP3.03
Rot. Bonds8

About N-[(2S)-1-[3-[(3-chloro-4-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[3-[(3-chloro-4-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497708) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is N-[(2S)-1-[3-[(3-chloro-4-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[(3-chloro-4-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497708
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC NameN-[(2S)-1-[3-[(3-chloro-4-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2nccc(N3CCCC3)c2Cl)C1
InChIInChI=1S/C19H28ClN3O3/c1-13(22-14(2)24)11-25-16-9-15(10-16)12-26-19-18(20)17(5-6-21-19)23-7-3-4-8-23/h5-6,13,15-16H,3-4,7-12H2,1-2H3,(H,22,24)/t13-,15?,16?/m0/s1
InChIKeyCSEMZNRSMQRNGM-JEYLPNPQSA-N
XLogP3.03
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[(3-chloro-4-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[(3-chloro-4-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497708) is N-[(2S)-1-[3-[(3-chloro-4-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[(3-chloro-4-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[(3-chloro-4-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2nccc(N3CCCC3)c2Cl)C1.
What is the InChIKey of N-[(2S)-1-[3-[(3-chloro-4-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is CSEMZNRSMQRNGM-JEYLPNPQSA-N. The full InChI is InChI=1S/C19H28ClN3O3/c1-13(22-14(2)24)11-25-16-9-15(10-16)12-26-19-18(20)17(5-6-21-19)23-7-3-4-8-23/h5-6,13,15-16H,3-4,7-12H2,1-2H3,(H,22,24)/t13-,15?,16?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[(3-chloro-4-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[(3-chloro-4-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 381.90 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[(3-chloro-4-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).