2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]ethylcarbamic acid

C7H14N2O3 — CID 129314117

IUPAC2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]ethylcarbamic acid
SMILESO=C(O)NCC[C@H]1CNC[C@@H]1O
InChIInChI=1S/C7H14N2O3/c10-6-4-8-3-5(6)1-2-9-7(11)12/h5-6,8-10H,1-4H2,(H,11,12)/t5-,6-/m0/s1
InChIKeyAINICMQJMZTWPD-WDSKDSINSA-N
MW174.20 g/mol
LogP-0.78
Rot. Bonds3

About 2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]ethylcarbamic acid

2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]ethylcarbamic acid (PubChem CID 129314117) has the molecular formula C7H14N2O3 and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]ethylcarbamic acid
PubChem CID129314117
Molecular FormulaC7H14N2O3
Molecular Weight174.20 g/mol
Exact Mass174.10
IUPAC Name2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]ethylcarbamic acid
SMILESO=C(O)NCC[C@H]1CNC[C@@H]1O
InChIInChI=1S/C7H14N2O3/c10-6-4-8-3-5(6)1-2-9-7(11)12/h5-6,8-10H,1-4H2,(H,11,12)/t5-,6-/m0/s1
InChIKeyAINICMQJMZTWPD-WDSKDSINSA-N
XLogP-0.78
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(4R)-4-hydroxypyrrolidin-3-yl]ethylamino] benzoate
CID 163737492
4-(2-bromoethyl)pyrrolidin-3-ol
CID 174676164
1-(4-hydroxypyrrolidin-3-yl)propan-2-one
CID 115011520
2-[(3R,4R)-4-hydroxypyrrolidin-3-yl]acetamide
CID 91590285
(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-ol;hydrochloride
CID 121229170
2,2,2-trifluoro-N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]acetamide;hydrochloride
CID 87481313
2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylacetamide
CID 175660454
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride
CID 120945888
(3S,4S)-4-ethylpyrrolidin-3-ol;hydrochloride
CID 90897311
bis(carbon dioxide);bis(3-[(3S,4R)-4-hydroxypyrrolidin-3-yl]propylboronic acid);methane
CID 162014671
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,2-dimethylbutanamide
CID 120944272
2-[4-[(S)-fluoro(sulfanyl)methyl]pyrrolidin-2-yl]ethylcarbamic acid
CID 176952997

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]ethylcarbamic acid?
The IUPAC name of 2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]ethylcarbamic acid (CID 129314117) is 2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]ethylcarbamic acid?
The canonical SMILES for 2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]ethylcarbamic acid is O=C(O)NCC[C@H]1CNC[C@@H]1O.
What is the InChIKey of 2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]ethylcarbamic acid?
The InChIKey is AINICMQJMZTWPD-WDSKDSINSA-N. The full InChI is InChI=1S/C7H14N2O3/c10-6-4-8-3-5(6)1-2-9-7(11)12/h5-6,8-10H,1-4H2,(H,11,12)/t5-,6-/m0/s1.
What are the key properties of 2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]ethylcarbamic acid?
2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]ethylcarbamic acid has a molecular weight of 174.20 g/mol, XLogP of -0.78, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]ethylcarbamic acid is sourced from PubChem (CID 129314117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).