[(3S,4S)-4-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid

C13H24N2O5 — CID 123615185

IUPAC[(3S,4S)-4-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](CCCO)[C@H](NC(=O)O)C1
InChIInChI=1S/C13H24N2O5/c1-13(2,3)20-12(19)15-7-9(5-4-6-16)10(8-15)14-11(17)18/h9-10,14,16H,4-8H2,1-3H3,(H,17,18)/t9-,10+/m0/s1
InChIKeyZEGIZTPBJVQTNW-VHSXEESVSA-N
MW288.34 g/mol
LogP1.26
Rot. Bonds4

About [(3S,4S)-4-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid

[(3S,4S)-4-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 123615185) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is [(3S,4S)-4-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4S)-4-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid
PubChem CID123615185
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name[(3S,4S)-4-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](CCCO)[C@H](NC(=O)O)C1
InChIInChI=1S/C13H24N2O5/c1-13(2,3)20-12(19)15-7-9(5-4-6-16)10(8-15)14-11(17)18/h9-10,14,16H,4-8H2,1-3H3,(H,17,18)/t9-,10+/m0/s1
InChIKeyZEGIZTPBJVQTNW-VHSXEESVSA-N
XLogP1.26
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(3S,4S)-4-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid with MolForge

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Related Compounds

tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 93077844
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 58557112
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-3-carboxylic acid
CID 154575280
tert-butyl 3-(2-hydroxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-5-carboxylate
CID 138112929
tert-butyl (3R)-3-hydroxy-4-(methylaminomethyl)pyrrolidine-1-carboxylate
CID 130204392
tert-butyl 4-(3-bromopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate
CID 160709457
tert-butyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]azetidine-1-carboxylate
CID 102672027
tert-butyl 3-acetamido-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate
CID 157460491
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S,4S)-4-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid (CID 123615185) is [(3S,4S)-4-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S,4S)-4-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S,4S)-4-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid is CC(C)(C)OC(=O)N1C[C@H](CCCO)[C@H](NC(=O)O)C1.
What is the InChIKey of [(3S,4S)-4-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is ZEGIZTPBJVQTNW-VHSXEESVSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-13(2,3)20-12(19)15-7-9(5-4-6-16)10(8-15)14-11(17)18/h9-10,14,16H,4-8H2,1-3H3,(H,17,18)/t9-,10+/m0/s1.
What are the key properties of [(3S,4S)-4-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid?
[(3S,4S)-4-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 288.34 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 123615185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).