(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

C43H52N6O8 — CID 158041042

IUPAC(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)[C@@H]2CCCCN2c2nc3ccccc3o2)C[C@H]1COCc1ccccc1.O=C(O)[C@@H]1CCCCN1c1nc2ccccc2o1
InChIInChI=1S/C30H38N4O5.C13H14N2O3/c1-30(2,3)39-29(36)34-18-22(17-23(34)20-37-19-21-11-5-4-6-12-21)31-27(35)25-14-9-10-16-33(25)28-32-24-13-7-8-15-26(24)38-28;16-12(17)10-6-3-4-8-15(10)13-14-9-5-1-2-7-11(9)18-13/h4-8,11-13,15,22-23,25H,9-10,14,16-20H2,1-3H3,(H,31,35);1-2,5,7,10H,3-4,6,8H2,(H,16,17)/t22-,23+,25+;10-/m10/s1
InChIKeyFIIWNKGUGUTXJP-VJFAVQJTSA-N
MW780.92 g/mol
LogP7.17
Rot. Bonds9

About (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 158041042) has the molecular formula C43H52N6O8 and a molecular weight of 780.92 g/mol. Its IUPAC name is (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID158041042
Molecular FormulaC43H52N6O8
Molecular Weight780.92 g/mol
Exact Mass780.38
IUPAC Name(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)[C@@H]2CCCCN2c2nc3ccccc3o2)C[C@H]1COCc1ccccc1.O=C(O)[C@@H]1CCCCN1c1nc2ccccc2o1
InChIInChI=1S/C30H38N4O5.C13H14N2O3/c1-30(2,3)39-29(36)34-18-22(17-23(34)20-37-19-21-11-5-4-6-12-21)31-27(35)25-14-9-10-16-33(25)28-32-24-13-7-8-15-26(24)38-28;16-12(17)10-6-3-4-8-15(10)13-14-9-5-1-2-7-11(9)18-13/h4-8,11-13,15,22-23,25H,9-10,14,16-20H2,1-3H3,(H,31,35);1-2,5,7,10H,3-4,6,8H2,(H,16,17)/t22-,23+,25+;10-/m10/s1
InChIKeyFIIWNKGUGUTXJP-VJFAVQJTSA-N
XLogP7.17
TPSA163.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.92
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 158041042) is (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](NC(=O)[C@@H]2CCCCN2c2nc3ccccc3o2)C[C@H]1COCc1ccccc1.O=C(O)[C@@H]1CCCCN1c1nc2ccccc2o1.
What is the InChIKey of (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is FIIWNKGUGUTXJP-VJFAVQJTSA-N. The full InChI is InChI=1S/C30H38N4O5.C13H14N2O3/c1-30(2,3)39-29(36)34-18-22(17-23(34)20-37-19-21-11-5-4-6-12-21)31-27(35)25-14-9-10-16-33(25)28-32-24-13-7-8-15-26(24)38-28;16-12(17)10-6-3-4-8-15(10)13-14-9-5-1-2-7-11(9)18-13/h4-8,11-13,15,22-23,25H,9-10,14,16-20H2,1-3H3,(H,31,35);1-2,5,7,10H,3-4,6,8H2,(H,16,17)/t22-,23+,25+;10-/m10/s1.
What are the key properties of (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 780.92 g/mol, XLogP of 7.17, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 158041042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).