[(2R,3S,4S)-4-hydroxy-2-[(4-isocyanophenyl)methyl]pyrrolidin-3-yl] acetate

C14H16N2O3 — CID 177083501

IUPAC[(2R,3S,4S)-4-hydroxy-2-[(4-isocyanophenyl)methyl]pyrrolidin-3-yl] acetate
SMILES[C-]#[N+]c1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C14H16N2O3/c1-9(17)19-14-12(16-8-13(14)18)7-10-3-5-11(15-2)6-4-10/h3-6,12-14,16,18H,7-8H2,1H3/t12-,13+,14+/m1/s1
InChIKeyRVXIPXRXVDPXNJ-RDBSUJKOSA-N
MW260.29 g/mol
LogP1.04
Rot. Bonds3

About [(2R,3S,4S)-4-hydroxy-2-[(4-isocyanophenyl)methyl]pyrrolidin-3-yl] acetate

[(2R,3S,4S)-4-hydroxy-2-[(4-isocyanophenyl)methyl]pyrrolidin-3-yl] acetate (PubChem CID 177083501) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is [(2R,3S,4S)-4-hydroxy-2-[(4-isocyanophenyl)methyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S)-4-hydroxy-2-[(4-isocyanophenyl)methyl]pyrrolidin-3-yl] acetate
PubChem CID177083501
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name[(2R,3S,4S)-4-hydroxy-2-[(4-isocyanophenyl)methyl]pyrrolidin-3-yl] acetate
SMILES[C-]#[N+]c1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C14H16N2O3/c1-9(17)19-14-12(16-8-13(14)18)7-10-3-5-11(15-2)6-4-10/h3-6,12-14,16,18H,7-8H2,1H3/t12-,13+,14+/m1/s1
InChIKeyRVXIPXRXVDPXNJ-RDBSUJKOSA-N
XLogP1.04
TPSA62.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-4-hydroxy-2-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl] acetate
CID 176952765
[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]carbamate
CID 177120641
(4,7-dibenzyl-6-hydroxy-2-oxo-1,3-diazepan-5-yl) acetate
CID 22089000
(2-benzylazetidin-3-yl)methyl acetate
CID 70493150
[(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(2-oxo-1,3-dihydroinden-5-yl)phenyl]methyl]pyrrolidin-3-yl] acetate
CID 176953023
[(3R,4S,5R)-4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl] acetate
CID 134863514
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
[(2R,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-3-yl] acetate
CID 11869389
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
methyl 2-[(2S,3S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)piperidin-2-yl]acetate
CID 101377642

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-hydroxy-2-[(4-isocyanophenyl)methyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(2R,3S,4S)-4-hydroxy-2-[(4-isocyanophenyl)methyl]pyrrolidin-3-yl] acetate (CID 177083501) is [(2R,3S,4S)-4-hydroxy-2-[(4-isocyanophenyl)methyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S)-4-hydroxy-2-[(4-isocyanophenyl)methyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S)-4-hydroxy-2-[(4-isocyanophenyl)methyl]pyrrolidin-3-yl] acetate is [C-]#[N+]c1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(2R,3S,4S)-4-hydroxy-2-[(4-isocyanophenyl)methyl]pyrrolidin-3-yl] acetate?
The InChIKey is RVXIPXRXVDPXNJ-RDBSUJKOSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9(17)19-14-12(16-8-13(14)18)7-10-3-5-11(15-2)6-4-10/h3-6,12-14,16,18H,7-8H2,1H3/t12-,13+,14+/m1/s1.
What are the key properties of [(2R,3S,4S)-4-hydroxy-2-[(4-isocyanophenyl)methyl]pyrrolidin-3-yl] acetate?
[(2R,3S,4S)-4-hydroxy-2-[(4-isocyanophenyl)methyl]pyrrolidin-3-yl] acetate has a molecular weight of 260.29 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-4-hydroxy-2-[(4-isocyanophenyl)methyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 177083501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).