tert-butyl N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate

C20H25ClN2O5 — CID 155716970

IUPACtert-butyl N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC(NC(=O)[C@H]3C[C@@H](O)c4cc(Cl)ccc4O3)(C1)C2
InChIInChI=1S/C20H25ClN2O5/c1-18(2,3)28-17(26)23-20-8-19(9-20,10-20)22-16(25)15-7-13(24)12-6-11(21)4-5-14(12)27-15/h4-6,13,15,24H,7-10H2,1-3H3,(H,22,25)(H,23,26)/t13-,15-,19?,20?/m1/s1
InChIKeySGLDHLMTOPLIAA-WLFNNFSESA-N
MW408.88 g/mol
LogP2.84
Rot. Bonds3

About tert-butyl N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate

tert-butyl N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 155716970) has the molecular formula C20H25ClN2O5 and a molecular weight of 408.88 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate
PubChem CID155716970
Molecular FormulaC20H25ClN2O5
Molecular Weight408.88 g/mol
Exact Mass408.15
IUPAC Nametert-butyl N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC(NC(=O)[C@H]3C[C@@H](O)c4cc(Cl)ccc4O3)(C1)C2
InChIInChI=1S/C20H25ClN2O5/c1-18(2,3)28-17(26)23-20-8-19(9-20,10-20)22-16(25)15-7-13(24)12-6-11(21)4-5-14(12)27-15/h4-6,13,15,24H,7-10H2,1-3H3,(H,22,25)(H,23,26)/t13-,15-,19?,20?/m1/s1
InChIKeySGLDHLMTOPLIAA-WLFNNFSESA-N
XLogP2.84
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate (CID 155716970) is tert-butyl N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate is CC(C)(C)OC(=O)NC12CC(NC(=O)[C@H]3C[C@@H](O)c4cc(Cl)ccc4O3)(C1)C2.
What is the InChIKey of tert-butyl N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate?
The InChIKey is SGLDHLMTOPLIAA-WLFNNFSESA-N. The full InChI is InChI=1S/C20H25ClN2O5/c1-18(2,3)28-17(26)23-20-8-19(9-20,10-20)22-16(25)15-7-13(24)12-6-11(21)4-5-14(12)27-15/h4-6,13,15,24H,7-10H2,1-3H3,(H,22,25)(H,23,26)/t13-,15-,19?,20?/m1/s1.
What are the key properties of tert-butyl N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate?
tert-butyl N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 408.88 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 155716970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).