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

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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).