tert-butyl N-[(1S)-1,2-diaminoethyl]carbamate

C7H17N3O2 — CID 95800069

IUPACtert-butyl N-[(1S)-1,2-diaminoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](N)CN
InChIInChI=1S/C7H17N3O2/c1-7(2,3)12-6(11)10-5(9)4-8/h5H,4,8-9H2,1-3H3,(H,10,11)/t5-/m0/s1
InChIKeyUCTVDNQXJGVARC-YFKPBYRVSA-N
MW175.23 g/mol
LogP-0.25
Rot. Bonds2

About tert-butyl N-[(1S)-1,2-diaminoethyl]carbamate

tert-butyl N-[(1S)-1,2-diaminoethyl]carbamate (PubChem CID 95800069) has the molecular formula C7H17N3O2 and a molecular weight of 175.23 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1,2-diaminoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1,2-diaminoethyl]carbamate
PubChem CID95800069
Molecular FormulaC7H17N3O2
Molecular Weight175.23 g/mol
Exact Mass175.13
IUPAC Nametert-butyl N-[(1S)-1,2-diaminoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](N)CN
InChIInChI=1S/C7H17N3O2/c1-7(2,3)12-6(11)10-5(9)4-8/h5H,4,8-9H2,1-3H3,(H,10,11)/t5-/m0/s1
InChIKeyUCTVDNQXJGVARC-YFKPBYRVSA-N
XLogP-0.25
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(1R)-1-aminopropyl]carbamate
CID 45092381
tert-butyl 2,4-diamino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 122688090
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
tert-butyl N-(1-aminoundecyl)carbamate
CID 170534301
tert-butyl N-(5-aminohexan-2-yl)carbamate
CID 145220242
tert-butyl N-[(6S)-6,7-diamino-2-methylheptan-3-yl]carbamate
CID 130381371
tert-butyl N-[(2S)-1,5-diamino-5-oxopentan-2-yl]carbamate
CID 176793158
2-aminoethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91323049
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
tert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 57440197

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1,2-diaminoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1,2-diaminoethyl]carbamate (CID 95800069) is tert-butyl N-[(1S)-1,2-diaminoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1,2-diaminoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1,2-diaminoethyl]carbamate is CC(C)(C)OC(=O)N[C@H](N)CN.
What is the InChIKey of tert-butyl N-[(1S)-1,2-diaminoethyl]carbamate?
The InChIKey is UCTVDNQXJGVARC-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H17N3O2/c1-7(2,3)12-6(11)10-5(9)4-8/h5H,4,8-9H2,1-3H3,(H,10,11)/t5-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1,2-diaminoethyl]carbamate?
tert-butyl N-[(1S)-1,2-diaminoethyl]carbamate has a molecular weight of 175.23 g/mol, XLogP of -0.25, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1,2-diaminoethyl]carbamate is sourced from PubChem (CID 95800069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).