1-[(3S)-1-tert-butyl-5-(hydroxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one

C14H27NO3 — CID 161130023

IUPAC1-[(3S)-1-tert-butyl-5-(hydroxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one
SMILESCOCCC(=O)C[C@@H]1CC(CO)N(C(C)(C)C)C1
InChIInChI=1S/C14H27NO3/c1-14(2,3)15-9-11(7-12(15)10-16)8-13(17)5-6-18-4/h11-12,16H,5-10H2,1-4H3/t11-,12?/m0/s1
InChIKeyUMBDTDSJTWAZOX-PXYINDEMSA-N
MW257.37 g/mol
LogP1.46
Rot. Bonds6

About 1-[(3S)-1-tert-butyl-5-(hydroxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one

1-[(3S)-1-tert-butyl-5-(hydroxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one (PubChem CID 161130023) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 1-[(3S)-1-tert-butyl-5-(hydroxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one.

Molecular Properties

Compound Name1-[(3S)-1-tert-butyl-5-(hydroxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one
PubChem CID161130023
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name1-[(3S)-1-tert-butyl-5-(hydroxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one
SMILESCOCCC(=O)C[C@@H]1CC(CO)N(C(C)(C)C)C1
InChIInChI=1S/C14H27NO3/c1-14(2,3)15-9-11(7-12(15)10-16)8-13(17)5-6-18-4/h11-12,16H,5-10H2,1-4H3/t11-,12?/m0/s1
InChIKeyUMBDTDSJTWAZOX-PXYINDEMSA-N
XLogP1.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R,4R,5R)-4-ethyl-5-(1-hydroxypropyl)-1-methylpyrrolidin-2-yl]ethanone
CID 59910934
1-[(2R,4R,5R)-4-ethyl-5-(1-hydroxyethyl)-1-methylpyrrolidin-2-yl]ethanone
CID 59911201
(3S)-4-hydroxy-4-[(2S)-4-methoxy-1-methylpyrrolidin-2-yl]-3-methylbutan-2-one
CID 59953235
methyl (4S)-1-tert-butyl-4-(4-hydroxy-2-oxobutyl)pyrrolidine-2-carboxylate
CID 148272429
1-[(3S)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-4-hydroxybutan-2-one
CID 157521555
(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidine-2-carboxylic acid
CID 158547566
(3S)-4-hydroxy-4-[(2S)-4-methoxy-1-methylpyrrolidin-2-yl]-3-methylbutan-2-one;vanadium
CID 160289952
1-[(3S)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one
CID 160645966
1-[(4S)-1-tert-butyl-4-(4-hydroxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one
CID 161603525
1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-hydroxybutan-1-one
CID 162135786
1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-hydroxybutan-2-one
CID 167564419
1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-methoxybutan-2-one
CID 167690366

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-tert-butyl-5-(hydroxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one?
The IUPAC name of 1-[(3S)-1-tert-butyl-5-(hydroxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one (CID 161130023) is 1-[(3S)-1-tert-butyl-5-(hydroxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one.
What is the SMILES notation for 1-[(3S)-1-tert-butyl-5-(hydroxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one?
The canonical SMILES for 1-[(3S)-1-tert-butyl-5-(hydroxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one is COCCC(=O)C[C@@H]1CC(CO)N(C(C)(C)C)C1.
What is the InChIKey of 1-[(3S)-1-tert-butyl-5-(hydroxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one?
The InChIKey is UMBDTDSJTWAZOX-PXYINDEMSA-N. The full InChI is InChI=1S/C14H27NO3/c1-14(2,3)15-9-11(7-12(15)10-16)8-13(17)5-6-18-4/h11-12,16H,5-10H2,1-4H3/t11-,12?/m0/s1.
What are the key properties of 1-[(3S)-1-tert-butyl-5-(hydroxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one?
1-[(3S)-1-tert-butyl-5-(hydroxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one has a molecular weight of 257.37 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-tert-butyl-5-(hydroxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one is sourced from PubChem (CID 161130023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).