ethyl (3S)-1-[3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoyl]piperidine-3-carboxylate

C22H29N3O7S — CID 26644115

IUPACethyl (3S)-1-[3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)C1
InChIInChI=1S/C22H29N3O7S/c1-2-31-21(27)16-6-5-10-23(15-16)20(26)9-13-25-18-8-7-17(14-19(18)32-22(25)28)33(29,30)24-11-3-4-12-24/h7-8,14,16H,2-6,9-13,15H2,1H3/t16-/m0/s1
InChIKeyODGQGJAHIQKCKE-INIZCTEOSA-N
MW479.56 g/mol
LogP1.57
Rot. Bonds7

About ethyl (3S)-1-[3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoyl]piperidine-3-carboxylate

ethyl (3S)-1-[3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoyl]piperidine-3-carboxylate (PubChem CID 26644115) has the molecular formula C22H29N3O7S and a molecular weight of 479.56 g/mol. Its IUPAC name is ethyl (3S)-1-[3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoyl]piperidine-3-carboxylate
PubChem CID26644115
Molecular FormulaC22H29N3O7S
Molecular Weight479.56 g/mol
Exact Mass479.17
IUPAC Nameethyl (3S)-1-[3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)C1
InChIInChI=1S/C22H29N3O7S/c1-2-31-21(27)16-6-5-10-23(15-16)20(26)9-13-25-18-8-7-17(14-19(18)32-22(25)28)33(29,30)24-11-3-4-12-24/h7-8,14,16H,2-6,9-13,15H2,1H3/t16-/m0/s1
InChIKeyODGQGJAHIQKCKE-INIZCTEOSA-N
XLogP1.57
TPSA119.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (3S)-1-[3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 24586325
ethyl 2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetate
CID 6622485
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
CID 7131706
6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
CID 19260010
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-pentan-3-ylpropanamide
CID 24680995
phenyl 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
CID 16567881
3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 20879533
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
CID 24509505
2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 3672745
ethyl 1-[3-(5-piperidin-1-ylsulfonylbenzimidazol-1-yl)propanoyl]piperidine-4-carboxylate
CID 53026908
6-chloro-3-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 41075219
N-(2-ethoxy-3-pyridinyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
CID 55678788

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoyl]piperidine-3-carboxylate (CID 26644115) is ethyl (3S)-1-[3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)C1.
What is the InChIKey of ethyl (3S)-1-[3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoyl]piperidine-3-carboxylate?
The InChIKey is ODGQGJAHIQKCKE-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N3O7S/c1-2-31-21(27)16-6-5-10-23(15-16)20(26)9-13-25-18-8-7-17(14-19(18)32-22(25)28)33(29,30)24-11-3-4-12-24/h7-8,14,16H,2-6,9-13,15H2,1H3/t16-/m0/s1.
What are the key properties of ethyl (3S)-1-[3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoyl]piperidine-3-carboxylate?
ethyl (3S)-1-[3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoyl]piperidine-3-carboxylate has a molecular weight of 479.56 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 26644115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).