5-chloro-3-[[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]methyl]-1,3-benzoxazol-2-one

C16H19ClN2O3 — CID 94552383

IUPAC5-chloro-3-[[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccc(Cl)cc2n1CN(C[C@@H]1CCOC1)C1CC1
InChIInChI=1S/C16H19ClN2O3/c17-12-1-4-15-14(7-12)19(16(20)22-15)10-18(13-2-3-13)8-11-5-6-21-9-11/h1,4,7,11,13H,2-3,5-6,8-10H2/t11-/m0/s1
InChIKeyOYFFGFUKVRMWBX-NSHDSACASA-N
MW322.79 g/mol
LogP2.71
Rot. Bonds5

About 5-chloro-3-[[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]methyl]-1,3-benzoxazol-2-one

5-chloro-3-[[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]methyl]-1,3-benzoxazol-2-one (PubChem CID 94552383) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is 5-chloro-3-[[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-chloro-3-[[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]methyl]-1,3-benzoxazol-2-one
PubChem CID94552383
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name5-chloro-3-[[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccc(Cl)cc2n1CN(C[C@@H]1CCOC1)C1CC1
InChIInChI=1S/C16H19ClN2O3/c17-12-1-4-15-14(7-12)19(16(20)22-15)10-18(13-2-3-13)8-11-5-6-21-9-11/h1,4,7,11,13H,2-3,5-6,8-10H2/t11-/m0/s1
InChIKeyOYFFGFUKVRMWBX-NSHDSACASA-N
XLogP2.71
TPSA47.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-chloro-3-[[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]methyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

5-chloro-3-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-1,3-benzoxazol-2-one
CID 42950436
5-chloro-3-(piperidin-4-ylmethyl)-1,3-benzoxazol-2-one
CID 82105315
5-chloro-3-[[cyclopropyl(ethyl)amino]methyl]-1,3-benzoxazole-2-thione
CID 78847839
6-bromo-3-[[cyclopentylmethyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-2-one
CID 90675972
6-chloro-3-[[cyclopropyl(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-one
CID 90675982
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 124828099
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride
CID 12547768
1-[(5-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]piperidine-4-carboxamide
CID 47023313
5-tert-butyl-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one
CID 118259004
6-chloro-2-(chloromethyl)-1-(oxolan-3-ylmethyl)benzimidazole
CID 113316358
3-[2-(oxolan-3-ylmethylamino)ethyl]-1,3-benzoxazol-2-one
CID 55087543
3-(3-bromo-2-oxopropyl)-5-chloro-1,3-benzoxazol-2-one
CID 12577340

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-chloro-3-[[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]methyl]-1,3-benzoxazol-2-one (CID 94552383) is 5-chloro-3-[[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-chloro-3-[[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-chloro-3-[[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]methyl]-1,3-benzoxazol-2-one is O=c1oc2ccc(Cl)cc2n1CN(C[C@@H]1CCOC1)C1CC1.
What is the InChIKey of 5-chloro-3-[[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]methyl]-1,3-benzoxazol-2-one?
The InChIKey is OYFFGFUKVRMWBX-NSHDSACASA-N. The full InChI is InChI=1S/C16H19ClN2O3/c17-12-1-4-15-14(7-12)19(16(20)22-15)10-18(13-2-3-13)8-11-5-6-21-9-11/h1,4,7,11,13H,2-3,5-6,8-10H2/t11-/m0/s1.
What are the key properties of 5-chloro-3-[[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]methyl]-1,3-benzoxazol-2-one?
5-chloro-3-[[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]methyl]-1,3-benzoxazol-2-one has a molecular weight of 322.79 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 94552383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).