tert-butyl N-[(2S)-1-(1-aminopropylideneamino)-1-oxopropan-2-yl]carbamate

C11H21N3O3 — CID 177145736

IUPACtert-butyl N-[(2S)-1-(1-aminopropylideneamino)-1-oxopropan-2-yl]carbamate
SMILESCC/C(N)=N\C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21N3O3/c1-6-8(12)14-9(15)7(2)13-10(16)17-11(3,4)5/h7H,6H2,1-5H3,(H,13,16)(H2,12,14,15)/t7-/m0/s1
InChIKeyGQRLJXKTTRNXIN-ZETCQYMHSA-N
MW243.31 g/mol
LogP1.19
Rot. Bonds3

About tert-butyl N-[(2S)-1-(1-aminopropylideneamino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(1-aminopropylideneamino)-1-oxopropan-2-yl]carbamate (PubChem CID 177145736) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(1-aminopropylideneamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(1-aminopropylideneamino)-1-oxopropan-2-yl]carbamate
PubChem CID177145736
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Nametert-butyl N-[(2S)-1-(1-aminopropylideneamino)-1-oxopropan-2-yl]carbamate
SMILESCC/C(N)=N\C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21N3O3/c1-6-8(12)14-9(15)7(2)13-10(16)17-11(3,4)5/h7H,6H2,1-5H3,(H,13,16)(H2,12,14,15)/t7-/m0/s1
InChIKeyGQRLJXKTTRNXIN-ZETCQYMHSA-N
XLogP1.19
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl N-(1-carbamimidoylethyl)carbamate
CID 61428355
2,2-Dimethyl-10-imino-3-oxa-5,8,11,14-tetraazatetradecane-4,7,13-trione
CID 533649
Acetamide, N-(2-amino-2-iminoethyl)-alpha-(t-butoxycarbonylamino)-
CID 567732
tert-butyl N-[2-(1-aminoethylideneamino)ethyl]carbamate
CID 45091956
tert-butyl N-[(2S)-1-amino-1-iminopropan-2-yl]carbamate
CID 58417076
tert-butyl N-(2-amino-2-methyliminoethyl)carbamate
CID 88939571
tert-butyl N-(2-amino-2-ethyliminoethyl)carbamate
CID 123354584
tert-butyl N-[(2S)-1-(dimethylaminomethylideneamino)-1-oxopropan-2-yl]carbamate
CID 156316585
tert-butyl N-[1-(dimethylaminomethylideneamino)-1-oxopropan-2-yl]carbamate
CID 156316587
tert-butyl N-[1-[1-(dimethylamino)ethylideneamino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 164902860
tert-butyl N'-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamimidate
CID 170181881
tert-butyl N-[(2S)-1-[1-(dimethylamino)ethylideneamino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 174153205

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(1-aminopropylideneamino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(1-aminopropylideneamino)-1-oxopropan-2-yl]carbamate (CID 177145736) is tert-butyl N-[(2S)-1-(1-aminopropylideneamino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(1-aminopropylideneamino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(1-aminopropylideneamino)-1-oxopropan-2-yl]carbamate is CC/C(N)=N\C(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(1-aminopropylideneamino)-1-oxopropan-2-yl]carbamate?
The InChIKey is GQRLJXKTTRNXIN-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-6-8(12)14-9(15)7(2)13-10(16)17-11(3,4)5/h7H,6H2,1-5H3,(H,13,16)(H2,12,14,15)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(1-aminopropylideneamino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(1-aminopropylideneamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 243.31 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(1-aminopropylideneamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 177145736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).