tert-butyl N-[(1S,2S)-1-cyclopropyl-2-hydroxy-2-(methoxymethylamino)ethyl]carbamate

C12H24N2O4 — CID 170943611

IUPACtert-butyl N-[(1S,2S)-1-cyclopropyl-2-hydroxy-2-(methoxymethylamino)ethyl]carbamate
SMILESCOCN[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C12H24N2O4/c1-12(2,3)18-11(16)14-9(8-5-6-8)10(15)13-7-17-4/h8-10,13,15H,5-7H2,1-4H3,(H,14,16)/t9-,10-/m0/s1
InChIKeyFWGXFVDSMFFSAK-UWVGGRQHSA-N
MW260.33 g/mol
LogP0.80
Rot. Bonds6

About tert-butyl N-[(1S,2S)-1-cyclopropyl-2-hydroxy-2-(methoxymethylamino)ethyl]carbamate

tert-butyl N-[(1S,2S)-1-cyclopropyl-2-hydroxy-2-(methoxymethylamino)ethyl]carbamate (PubChem CID 170943611) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-1-cyclopropyl-2-hydroxy-2-(methoxymethylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-1-cyclopropyl-2-hydroxy-2-(methoxymethylamino)ethyl]carbamate
PubChem CID170943611
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Nametert-butyl N-[(1S,2S)-1-cyclopropyl-2-hydroxy-2-(methoxymethylamino)ethyl]carbamate
SMILESCOCN[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C12H24N2O4/c1-12(2,3)18-11(16)14-9(8-5-6-8)10(15)13-7-17-4/h8-10,13,15H,5-7H2,1-4H3,(H,14,16)/t9-,10-/m0/s1
InChIKeyFWGXFVDSMFFSAK-UWVGGRQHSA-N
XLogP0.80
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-hydroxy-1-(methoxymethylamino)propan-2-yl]carbamate
CID 141468763
tert-butyl N-[(1R)-3-chloro-1-cyclopropyl-2-hydroxypropyl]carbamate
CID 118216477
ethyl (2S,3S)-3-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139807127
tert-butyl N-[1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamate
CID 130156540
tert-butyl N-[1-cyclohexyl-1-(ethylamino)propan-2-yl]carbamate
CID 69262935
methyl N-(1-cyclopropyl-2-hydroxypropyl)carbamate
CID 126707476
tert-butyl N-[(1-cyclopropyl-2-methoxyethyl)amino]carbamate
CID 107237163
tert-butyl N-[(2S)-2-amino-2-cyclopropylethyl]carbamate
CID 67446222
(4R)-4-cyclopropyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 169118256
tert-butyl N-(1-cyclopropyl-3-oxopentyl)carbamate
CID 165465125
4,4-dicyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 170907354
methyl 2-[[1-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate
CID 104578296

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-1-cyclopropyl-2-hydroxy-2-(methoxymethylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-1-cyclopropyl-2-hydroxy-2-(methoxymethylamino)ethyl]carbamate (CID 170943611) is tert-butyl N-[(1S,2S)-1-cyclopropyl-2-hydroxy-2-(methoxymethylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-1-cyclopropyl-2-hydroxy-2-(methoxymethylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-1-cyclopropyl-2-hydroxy-2-(methoxymethylamino)ethyl]carbamate is COCN[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-[(1S,2S)-1-cyclopropyl-2-hydroxy-2-(methoxymethylamino)ethyl]carbamate?
The InChIKey is FWGXFVDSMFFSAK-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-12(2,3)18-11(16)14-9(8-5-6-8)10(15)13-7-17-4/h8-10,13,15H,5-7H2,1-4H3,(H,14,16)/t9-,10-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-1-cyclopropyl-2-hydroxy-2-(methoxymethylamino)ethyl]carbamate?
tert-butyl N-[(1S,2S)-1-cyclopropyl-2-hydroxy-2-(methoxymethylamino)ethyl]carbamate has a molecular weight of 260.33 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-1-cyclopropyl-2-hydroxy-2-(methoxymethylamino)ethyl]carbamate is sourced from PubChem (CID 170943611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).