tert-butyl N-(1-butoxypropan-2-ylamino)carbamate

C12H26N2O3 — CID 172695076

IUPACtert-butyl N-(1-butoxypropan-2-ylamino)carbamate
SMILESCCCCOCC(C)NNC(=O)OC(C)(C)C
InChIInChI=1S/C12H26N2O3/c1-6-7-8-16-9-10(2)13-14-11(15)17-12(3,4)5/h10,13H,6-9H2,1-5H3,(H,14,15)
InChIKeyCFBHQVCCXXDUMP-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.22
Rot. Bonds7

About tert-butyl N-(1-butoxypropan-2-ylamino)carbamate

tert-butyl N-(1-butoxypropan-2-ylamino)carbamate (PubChem CID 172695076) has the molecular formula C12H26N2O3 and a molecular weight of 246.35 g/mol. Its IUPAC name is tert-butyl N-(1-butoxypropan-2-ylamino)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-butoxypropan-2-ylamino)carbamate
PubChem CID172695076
Molecular FormulaC12H26N2O3
Molecular Weight246.35 g/mol
Exact Mass246.19
IUPAC Nametert-butyl N-(1-butoxypropan-2-ylamino)carbamate
SMILESCCCCOCC(C)NNC(=O)OC(C)(C)C
InChIInChI=1S/C12H26N2O3/c1-6-7-8-16-9-10(2)13-14-11(15)17-12(3,4)5/h10,13H,6-9H2,1-5H3,(H,14,15)
InChIKeyCFBHQVCCXXDUMP-UHFFFAOYSA-N
XLogP2.22
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1-ethylsulfonylpropan-2-ylamino)carbamate
CID 107237362
tert-butyl N-(1-aminopropan-2-ylamino)carbamate
CID 107237265
methyl 3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134525885
tert-butyl N-[(4-methoxy-4-methylpentan-2-yl)amino]carbamate
CID 107236759
tert-butyl N-[(2S)-1-(2-aminoethoxy)propan-2-yl]carbamate
CID 155098755
tert-butyl N-[(1Z)-1-amino-3-butoxy-1-hydroxyiminopropan-2-yl]carbamate
CID 88895904
tert-butyl N-[(2S)-1-dodecoxy-3-hydroxypropan-2-yl]carbamate
CID 101232205
tert-butyl N-(2-methylpentan-3-ylamino)carbamate
CID 107237291
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
tert-butyl N-[(2S)-1-(3-diethoxyphosphorylpropoxy)propan-2-yl]carbamate
CID 86678283
tert-butyl 2-(2-butoxyethoxy)propanoate
CID 66337185
methyl (2R)-3-butoxy-2-methylpropanoate
CID 88918019

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-butoxypropan-2-ylamino)carbamate?
The IUPAC name of tert-butyl N-(1-butoxypropan-2-ylamino)carbamate (CID 172695076) is tert-butyl N-(1-butoxypropan-2-ylamino)carbamate.
What is the SMILES notation for tert-butyl N-(1-butoxypropan-2-ylamino)carbamate?
The canonical SMILES for tert-butyl N-(1-butoxypropan-2-ylamino)carbamate is CCCCOCC(C)NNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-butoxypropan-2-ylamino)carbamate?
The InChIKey is CFBHQVCCXXDUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3/c1-6-7-8-16-9-10(2)13-14-11(15)17-12(3,4)5/h10,13H,6-9H2,1-5H3,(H,14,15).
What are the key properties of tert-butyl N-(1-butoxypropan-2-ylamino)carbamate?
tert-butyl N-(1-butoxypropan-2-ylamino)carbamate has a molecular weight of 246.35 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-butoxypropan-2-ylamino)carbamate is sourced from PubChem (CID 172695076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).