tert-butyl N-[(3S,4R)-6-chloro-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]carbamate

C16H22ClNO4 — CID 15743518

IUPACtert-butyl N-[(3S,4R)-6-chloro-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1[C@H](O)c2cc(Cl)ccc2OC1(C)C
InChIInChI=1S/C16H22ClNO4/c1-15(2,3)22-14(20)18-13-12(19)10-8-9(17)6-7-11(10)21-16(13,4)5/h6-8,12-13,19H,1-5H3,(H,18,20)/t12-,13+/m1/s1
InChIKeyDVEDHCNEPBSFBC-OLZOCXBDSA-N
MW327.81 g/mol
LogP3.44
Rot. Bonds1

About tert-butyl N-[(3S,4R)-6-chloro-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]carbamate

tert-butyl N-[(3S,4R)-6-chloro-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]carbamate (PubChem CID 15743518) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-6-chloro-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-6-chloro-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]carbamate
PubChem CID15743518
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Nametert-butyl N-[(3S,4R)-6-chloro-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1[C@H](O)c2cc(Cl)ccc2OC1(C)C
InChIInChI=1S/C16H22ClNO4/c1-15(2,3)22-14(20)18-13-12(19)10-8-9(17)6-7-11(10)21-16(13,4)5/h6-8,12-13,19H,1-5H3,(H,18,20)/t12-,13+/m1/s1
InChIKeyDVEDHCNEPBSFBC-OLZOCXBDSA-N
XLogP3.44
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-6-chloro-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-6-chloro-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]carbamate (CID 15743518) is tert-butyl N-[(3S,4R)-6-chloro-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-6-chloro-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-6-chloro-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1[C@H](O)c2cc(Cl)ccc2OC1(C)C.
What is the InChIKey of tert-butyl N-[(3S,4R)-6-chloro-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]carbamate?
The InChIKey is DVEDHCNEPBSFBC-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H22ClNO4/c1-15(2,3)22-14(20)18-13-12(19)10-8-9(17)6-7-11(10)21-16(13,4)5/h6-8,12-13,19H,1-5H3,(H,18,20)/t12-,13+/m1/s1.
What are the key properties of tert-butyl N-[(3S,4R)-6-chloro-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]carbamate?
tert-butyl N-[(3S,4R)-6-chloro-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]carbamate has a molecular weight of 327.81 g/mol, XLogP of 3.44, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-6-chloro-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]carbamate is sourced from PubChem (CID 15743518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).