tert-butyl-[(2S,3R)-4-chloro-3-hydroxybutan-2-yl]carbamic acid

C9H18ClNO3 — CID 90074078

IUPACtert-butyl-[(2S,3R)-4-chloro-3-hydroxybutan-2-yl]carbamic acid
SMILESC[C@@H]([C@@H](O)CCl)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C9H18ClNO3/c1-6(7(12)5-10)11(8(13)14)9(2,3)4/h6-7,12H,5H2,1-4H3,(H,13,14)/t6-,7-/m0/s1
InChIKeyFAROLSYIYFBGAS-BQBZGAKWSA-N
MW223.70 g/mol
LogP1.75
Rot. Bonds3

About tert-butyl-[(2S,3R)-4-chloro-3-hydroxybutan-2-yl]carbamic acid

tert-butyl-[(2S,3R)-4-chloro-3-hydroxybutan-2-yl]carbamic acid (PubChem CID 90074078) has the molecular formula C9H18ClNO3 and a molecular weight of 223.70 g/mol. Its IUPAC name is tert-butyl-[(2S,3R)-4-chloro-3-hydroxybutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S,3R)-4-chloro-3-hydroxybutan-2-yl]carbamic acid
PubChem CID90074078
Molecular FormulaC9H18ClNO3
Molecular Weight223.70 g/mol
Exact Mass223.10
IUPAC Nametert-butyl-[(2S,3R)-4-chloro-3-hydroxybutan-2-yl]carbamic acid
SMILESC[C@@H]([C@@H](O)CCl)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C9H18ClNO3/c1-6(7(12)5-10)11(8(13)14)9(2,3)4/h6-7,12H,5H2,1-4H3,(H,13,14)/t6-,7-/m0/s1
InChIKeyFAROLSYIYFBGAS-BQBZGAKWSA-N
XLogP1.75
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3R)-4-chloro-3-hydroxybutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S,3R)-4-chloro-3-hydroxybutan-2-yl]carbamic acid (CID 90074078) is tert-butyl-[(2S,3R)-4-chloro-3-hydroxybutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S,3R)-4-chloro-3-hydroxybutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S,3R)-4-chloro-3-hydroxybutan-2-yl]carbamic acid is C[C@@H]([C@@H](O)CCl)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S,3R)-4-chloro-3-hydroxybutan-2-yl]carbamic acid?
The InChIKey is FAROLSYIYFBGAS-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H18ClNO3/c1-6(7(12)5-10)11(8(13)14)9(2,3)4/h6-7,12H,5H2,1-4H3,(H,13,14)/t6-,7-/m0/s1.
What are the key properties of tert-butyl-[(2S,3R)-4-chloro-3-hydroxybutan-2-yl]carbamic acid?
tert-butyl-[(2S,3R)-4-chloro-3-hydroxybutan-2-yl]carbamic acid has a molecular weight of 223.70 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3R)-4-chloro-3-hydroxybutan-2-yl]carbamic acid is sourced from PubChem (CID 90074078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).