N-[[(2S,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl]acetamide

C7H14N2O3 — CID 131052722

IUPACN-[[(2S,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1NC[C@H](O)[C@@H]1O
InChIInChI=1S/C7H14N2O3/c1-4(10)8-2-5-7(12)6(11)3-9-5/h5-7,9,11-12H,2-3H2,1H3,(H,8,10)/t5-,6-,7+/m0/s1
InChIKeyMCSYEFONPJTTSH-LYFYHCNISA-N
MW174.20 g/mol
LogP-2.18
Rot. Bonds2

About N-[[(2S,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl]acetamide

N-[[(2S,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl]acetamide (PubChem CID 131052722) has the molecular formula C7H14N2O3 and a molecular weight of 174.20 g/mol. Its IUPAC name is N-[[(2S,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2S,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl]acetamide
PubChem CID131052722
Molecular FormulaC7H14N2O3
Molecular Weight174.20 g/mol
Exact Mass174.10
IUPAC NameN-[[(2S,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1NC[C@H](O)[C@@H]1O
InChIInChI=1S/C7H14N2O3/c1-4(10)8-2-5-7(12)6(11)3-9-5/h5-7,9,11-12H,2-3H2,1H3,(H,8,10)/t5-,6-,7+/m0/s1
InChIKeyMCSYEFONPJTTSH-LYFYHCNISA-N
XLogP-2.18
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-2.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
CID 25181193
N-[(3,4,5-trihydroxy-6-methylpiperidin-2-yl)methyl]acetamide
CID 53432038
(3S,4S)-2-(aminomethyl)pyrrolidine-3,4-diol
CID 102214110
(2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol chloride
CID 51371170
N-[(3-methylpiperidin-2-yl)methyl]acetamide
CID 63305307
N-[(3-ethylpiperidin-2-yl)methyl]acetamide
CID 82734521
N-[[(2S,3R,4S)-3,4-dihydroxy-1-methylpyrrolidin-2-yl]methyl]acetamide
CID 67409156
N-(1,4,7,10-tetrazacyclododec-2-ylmethyl)acetamide
CID 101060490
(2R,3R,4R)-2-(5-hydroxypentyl)pyrrolidine-3,4-diol
CID 45380291
ethyl 2-[(2R,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetate
CID 10900110
N-[(4R,5R,6R)-4,5,6-trihydroxyazepan-3-yl]acetamide
CID 71169155
(2R,4R)-2-(hydroxymethyl)piperidine-3,4,5-triol;(3S,4S)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157357410

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2S,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl]acetamide (CID 131052722) is N-[[(2S,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2S,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2S,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl]acetamide is CC(=O)NC[C@@H]1NC[C@H](O)[C@@H]1O.
What is the InChIKey of N-[[(2S,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl]acetamide?
The InChIKey is MCSYEFONPJTTSH-LYFYHCNISA-N. The full InChI is InChI=1S/C7H14N2O3/c1-4(10)8-2-5-7(12)6(11)3-9-5/h5-7,9,11-12H,2-3H2,1H3,(H,8,10)/t5-,6-,7+/m0/s1.
What are the key properties of N-[[(2S,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl]acetamide?
N-[[(2S,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl]acetamide has a molecular weight of 174.20 g/mol, XLogP of -2.18, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 131052722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).