(2S)-2-chloro-N-[[(5S)-3-[4-(1-cyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide

C17H18ClN3O3 — CID 10125997

IUPAC(2S)-2-chloro-N-[[(5S)-3-[4-(1-cyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide
SMILESC[C@H](Cl)C(=O)NC[C@H]1CN(c2ccc(C3(C#N)CC3)cc2)C(=O)O1
InChIInChI=1S/C17H18ClN3O3/c1-11(18)15(22)20-8-14-9-21(16(23)24-14)13-4-2-12(3-5-13)17(10-19)6-7-17/h2-5,11,14H,6-9H2,1H3,(H,20,22)/t11-,14-/m0/s1
InChIKeyNSHQDGQPWYXZLJ-FZMZJTMJSA-N
MW347.80 g/mol
LogP2.31
Rot. Bonds5

About (2S)-2-chloro-N-[[(5S)-3-[4-(1-cyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide

(2S)-2-chloro-N-[[(5S)-3-[4-(1-cyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide (PubChem CID 10125997) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is (2S)-2-chloro-N-[[(5S)-3-[4-(1-cyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-chloro-N-[[(5S)-3-[4-(1-cyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide
PubChem CID10125997
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name(2S)-2-chloro-N-[[(5S)-3-[4-(1-cyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide
SMILESC[C@H](Cl)C(=O)NC[C@H]1CN(c2ccc(C3(C#N)CC3)cc2)C(=O)O1
InChIInChI=1S/C17H18ClN3O3/c1-11(18)15(22)20-8-14-9-21(16(23)24-14)13-4-2-12(3-5-13)17(10-19)6-7-17/h2-5,11,14H,6-9H2,1H3,(H,20,22)/t11-,14-/m0/s1
InChIKeyNSHQDGQPWYXZLJ-FZMZJTMJSA-N
XLogP2.31
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile
CID 23441457
N-[[3-[4-[5-(1-cyanocyclopropyl)-2-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 73095812
N-[[3-[4-(1-cyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 23441483
2-methyl-N-[[3-(4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide
CID 16920545
1-[4-[(5S)-2-oxo-5-[(pyridin-2-ylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile
CID 20616594
2-cyano-N-[[3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 20616655
N-[[(5S)-3-[4-[(1S,5R)-6-cyano-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11772613
N-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanamide
CID 16921301
1-[4-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile;methanimidamide
CID 142250529
1-[4-[5-[(5-methyltriazol-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile
CID 23441531
1-[4-[(5R)-2-oxo-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile
CID 10215013
1-[4-[5-(imidazol-1-ylmethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile
CID 23441529

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-N-[[(5S)-3-[4-(1-cyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide?
The IUPAC name of (2S)-2-chloro-N-[[(5S)-3-[4-(1-cyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide (CID 10125997) is (2S)-2-chloro-N-[[(5S)-3-[4-(1-cyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-chloro-N-[[(5S)-3-[4-(1-cyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-chloro-N-[[(5S)-3-[4-(1-cyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide is C[C@H](Cl)C(=O)NC[C@H]1CN(c2ccc(C3(C#N)CC3)cc2)C(=O)O1.
What is the InChIKey of (2S)-2-chloro-N-[[(5S)-3-[4-(1-cyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide?
The InChIKey is NSHQDGQPWYXZLJ-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-11(18)15(22)20-8-14-9-21(16(23)24-14)13-4-2-12(3-5-13)17(10-19)6-7-17/h2-5,11,14H,6-9H2,1H3,(H,20,22)/t11-,14-/m0/s1.
What are the key properties of (2S)-2-chloro-N-[[(5S)-3-[4-(1-cyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide?
(2S)-2-chloro-N-[[(5S)-3-[4-(1-cyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide has a molecular weight of 347.80 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-N-[[(5S)-3-[4-(1-cyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide is sourced from PubChem (CID 10125997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).