tert-butyl N-[(2S,3S)-1-cyclopropyl-3,4-dihydroxybutan-2-yl]carbamate

C12H23NO4 — CID 162125164

IUPACtert-butyl N-[(2S,3S)-1-cyclopropyl-3,4-dihydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CC1)[C@H](O)CO
InChIInChI=1S/C12H23NO4/c1-12(2,3)17-11(16)13-9(10(15)7-14)6-8-4-5-8/h8-10,14-15H,4-7H2,1-3H3,(H,13,16)/t9-,10+/m0/s1
InChIKeyZHXROCXQTGTRNZ-VHSXEESVSA-N
MW245.32 g/mol
LogP1.03
Rot. Bonds5

About tert-butyl N-[(2S,3S)-1-cyclopropyl-3,4-dihydroxybutan-2-yl]carbamate

tert-butyl N-[(2S,3S)-1-cyclopropyl-3,4-dihydroxybutan-2-yl]carbamate (PubChem CID 162125164) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-cyclopropyl-3,4-dihydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-cyclopropyl-3,4-dihydroxybutan-2-yl]carbamate
PubChem CID162125164
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nametert-butyl N-[(2S,3S)-1-cyclopropyl-3,4-dihydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CC1)[C@H](O)CO
InChIInChI=1S/C12H23NO4/c1-12(2,3)17-11(16)13-9(10(15)7-14)6-8-4-5-8/h8-10,14-15H,4-7H2,1-3H3,(H,13,16)/t9-,10+/m0/s1
InChIKeyZHXROCXQTGTRNZ-VHSXEESVSA-N
XLogP1.03
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-cyclopropyl-3,4-dihydroxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-cyclopropyl-3,4-dihydroxybutan-2-yl]carbamate (CID 162125164) is tert-butyl N-[(2S,3S)-1-cyclopropyl-3,4-dihydroxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-cyclopropyl-3,4-dihydroxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-cyclopropyl-3,4-dihydroxybutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1CC1)[C@H](O)CO.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-cyclopropyl-3,4-dihydroxybutan-2-yl]carbamate?
The InChIKey is ZHXROCXQTGTRNZ-VHSXEESVSA-N. The full InChI is InChI=1S/C12H23NO4/c1-12(2,3)17-11(16)13-9(10(15)7-14)6-8-4-5-8/h8-10,14-15H,4-7H2,1-3H3,(H,13,16)/t9-,10+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-cyclopropyl-3,4-dihydroxybutan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-1-cyclopropyl-3,4-dihydroxybutan-2-yl]carbamate has a molecular weight of 245.32 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-1-cyclopropyl-3,4-dihydroxybutan-2-yl]carbamate is sourced from PubChem (CID 162125164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).