tert-butyl N-[2-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]ethyl]carbamate

C17H30N2O3 — CID 97022054

IUPACtert-butyl N-[2-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]ethyl]carbamate
SMILESCC(C)=C[C@H]1[C@@H](C(=O)NCCNC(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C17H30N2O3/c1-11(2)10-12-13(17(12,6)7)14(20)18-8-9-19-15(21)22-16(3,4)5/h10,12-13H,8-9H2,1-7H3,(H,18,20)(H,19,21)/t12-,13-/m0/s1
InChIKeyAFINWELGYNDIDK-STQMWFEESA-N
MW310.44 g/mol
LogP2.87
Rot. Bonds5

About tert-butyl N-[2-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]ethyl]carbamate (PubChem CID 97022054) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is tert-butyl N-[2-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]ethyl]carbamate
PubChem CID97022054
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Nametert-butyl N-[2-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]ethyl]carbamate
SMILESCC(C)=C[C@H]1[C@@H](C(=O)NCCNC(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C17H30N2O3/c1-11(2)10-12-13(17(12,6)7)14(20)18-8-9-19-15(21)22-16(3,4)5/h10,12-13H,8-9H2,1-7H3,(H,18,20)(H,19,21)/t12-,13-/m0/s1
InChIKeyAFINWELGYNDIDK-STQMWFEESA-N
XLogP2.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]acetate
CID 94183727
cis-(1R,3R)-N-(3-methoxypropyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 94180392
trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(2-sulfamoylethyl)cyclopropane-1-carboxamide
CID 94657623
ethyl N-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]carbamate
CID 31339526
trans-(1S,3R)-N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 100852278
N-[2-(2-fluorophenyl)ethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 24625156
methyl (Z)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate
CID 46928823
trans-(1R,3S)-N-[[1-(dimethylamino)cyclopentyl]methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 95146570
N-[1-(ethylamino)-1-oxopropan-2-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 51074314
tert-butyl N-[3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]propyl]carbamate
CID 115976671
cis-(1R,3R)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 124820290
trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]cyclopropane-1-carboxamide
CID 97211675

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]ethyl]carbamate (CID 97022054) is tert-butyl N-[2-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]ethyl]carbamate is CC(C)=C[C@H]1[C@@H](C(=O)NCCNC(=O)OC(C)(C)C)C1(C)C.
What is the InChIKey of tert-butyl N-[2-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]ethyl]carbamate?
The InChIKey is AFINWELGYNDIDK-STQMWFEESA-N. The full InChI is InChI=1S/C17H30N2O3/c1-11(2)10-12-13(17(12,6)7)14(20)18-8-9-19-15(21)22-16(3,4)5/h10,12-13H,8-9H2,1-7H3,(H,18,20)(H,19,21)/t12-,13-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]ethyl]carbamate has a molecular weight of 310.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 97022054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).