tert-butyl N-[(2R)-2,3-dimethyl-2-[(3-methylimidazol-4-yl)methylamino]butyl]carbamate

C16H30N4O2 — CID 129397429

IUPACtert-butyl N-[(2R)-2,3-dimethyl-2-[(3-methylimidazol-4-yl)methylamino]butyl]carbamate
SMILESCC(C)[C@](C)(CNC(=O)OC(C)(C)C)NCc1cncn1C
InChIInChI=1S/C16H30N4O2/c1-12(2)16(6,10-18-14(21)22-15(3,4)5)19-9-13-8-17-11-20(13)7/h8,11-12,19H,9-10H2,1-7H3,(H,18,21)/t16-/m0/s1
InChIKeyDWEIRKHFJIOASR-INIZCTEOSA-N
MW310.44 g/mol
LogP2.45
Rot. Bonds6

About tert-butyl N-[(2R)-2,3-dimethyl-2-[(3-methylimidazol-4-yl)methylamino]butyl]carbamate

tert-butyl N-[(2R)-2,3-dimethyl-2-[(3-methylimidazol-4-yl)methylamino]butyl]carbamate (PubChem CID 129397429) has the molecular formula C16H30N4O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2,3-dimethyl-2-[(3-methylimidazol-4-yl)methylamino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2,3-dimethyl-2-[(3-methylimidazol-4-yl)methylamino]butyl]carbamate
PubChem CID129397429
Molecular FormulaC16H30N4O2
Molecular Weight310.44 g/mol
Exact Mass310.24
IUPAC Nametert-butyl N-[(2R)-2,3-dimethyl-2-[(3-methylimidazol-4-yl)methylamino]butyl]carbamate
SMILESCC(C)[C@](C)(CNC(=O)OC(C)(C)C)NCc1cncn1C
InChIInChI=1S/C16H30N4O2/c1-12(2)16(6,10-18-14(21)22-15(3,4)5)19-9-13-8-17-11-20(13)7/h8,11-12,19H,9-10H2,1-7H3,(H,18,21)/t16-/m0/s1
InChIKeyDWEIRKHFJIOASR-INIZCTEOSA-N
XLogP2.45
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2R)-2,3-dimethyl-2-[(3-methylimidazol-4-yl)methylamino]butyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1H-imidazol-4-yl)methyl]carbamate
CID 57321556
tert-butyl 3-amino-5H,6H,7H,8H-imidazo(1,5-a)pyrazine-7-carboxylate hydrochloride
CID 165589107
methyl N-((1-methyl-1H-imidazol-4-yl)methyl)carbamate
CID 165859620
N-t-boc-histamine
CID 129862202
N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]cyclopropanecarboxamide
CID 60312126
N~2~-[(dimethylamino)carbonyl]-N~1~-[(1-isobutyl-1H-imidazol-5-yl)methyl]glycinamide
CID 91783805
tert-butyl N-[(3S)-1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-3-yl]carbamate
CID 164642124
{2-[1-(2-Fluoroethyl)-1H-imidazol-4-yl]-ethyl}-carbamic Acid Tert-Butyl Ester
CID 59383118
tert-butyl N-[2-[1-(1,1,2,2-tetrafluoroethyl)imidazol-4-yl]ethyl]carbamate
CID 87422712
tert-butyl 3-amino-5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 129972532
Tert-butyl 2-cyclopropyl-5-[[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate
CID 139571105
tert-butyl N-[(3S,4S)-1-(1,4-dimethylimidazol-2-yl)-4-fluoropyrrolidin-3-yl]carbamate
CID 169218977

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2,3-dimethyl-2-[(3-methylimidazol-4-yl)methylamino]butyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2,3-dimethyl-2-[(3-methylimidazol-4-yl)methylamino]butyl]carbamate (CID 129397429) is tert-butyl N-[(2R)-2,3-dimethyl-2-[(3-methylimidazol-4-yl)methylamino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2,3-dimethyl-2-[(3-methylimidazol-4-yl)methylamino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2,3-dimethyl-2-[(3-methylimidazol-4-yl)methylamino]butyl]carbamate is CC(C)[C@](C)(CNC(=O)OC(C)(C)C)NCc1cncn1C.
What is the InChIKey of tert-butyl N-[(2R)-2,3-dimethyl-2-[(3-methylimidazol-4-yl)methylamino]butyl]carbamate?
The InChIKey is DWEIRKHFJIOASR-INIZCTEOSA-N. The full InChI is InChI=1S/C16H30N4O2/c1-12(2)16(6,10-18-14(21)22-15(3,4)5)19-9-13-8-17-11-20(13)7/h8,11-12,19H,9-10H2,1-7H3,(H,18,21)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-2,3-dimethyl-2-[(3-methylimidazol-4-yl)methylamino]butyl]carbamate?
tert-butyl N-[(2R)-2,3-dimethyl-2-[(3-methylimidazol-4-yl)methylamino]butyl]carbamate has a molecular weight of 310.44 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2,3-dimethyl-2-[(3-methylimidazol-4-yl)methylamino]butyl]carbamate is sourced from PubChem (CID 129397429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).