2-bromoacetic acid;tert-butyl N-(6-aminohexyl)carbamate

C13H27BrN2O4 — CID 87525773

IUPAC2-bromoacetic acid;tert-butyl N-(6-aminohexyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCN.O=C(O)CBr
InChIInChI=1S/C11H24N2O2.C2H3BrO2/c1-11(2,3)15-10(14)13-9-7-5-4-6-8-12;3-1-2(4)5/h4-9,12H2,1-3H3,(H,13,14);1H2,(H,4,5)
InChIKeyNMPINIRAFGNKRW-UHFFFAOYSA-N
MW355.27 g/mol
LogP2.50
Rot. Bonds7

About 2-bromoacetic acid;tert-butyl N-(6-aminohexyl)carbamate

2-bromoacetic acid;tert-butyl N-(6-aminohexyl)carbamate (PubChem CID 87525773) has the molecular formula C13H27BrN2O4 and a molecular weight of 355.27 g/mol. Its IUPAC name is 2-bromoacetic acid;tert-butyl N-(6-aminohexyl)carbamate.

Molecular Properties

Compound Name2-bromoacetic acid;tert-butyl N-(6-aminohexyl)carbamate
PubChem CID87525773
Molecular FormulaC13H27BrN2O4
Molecular Weight355.27 g/mol
Exact Mass354.12
IUPAC Name2-bromoacetic acid;tert-butyl N-(6-aminohexyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCN.O=C(O)CBr
InChIInChI=1S/C11H24N2O2.C2H3BrO2/c1-11(2,3)15-10(14)13-9-7-5-4-6-8-12;3-1-2(4)5/h4-9,12H2,1-3H3,(H,13,14);1H2,(H,4,5)
InChIKeyNMPINIRAFGNKRW-UHFFFAOYSA-N
XLogP2.50
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[6-[8-(6-aminohexanoylamino)octylamino]-6-oxohexyl]carbamate
CID 10576339
tert-butyl N-[5-(6-aminohexanoylamino)pentyl]carbamate
CID 18941878
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147
tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate
CID 59987238
tert-butyl N-[13-(3-aminopropylamino)-4-oxotridecyl]carbamate
CID 58260342
(3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 53486162
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-[9-amino-4-(5-aminopentyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]carbamate
CID 57208248
3-aminopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamic acid
CID 87447033
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
CID 175666351
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]acetic acid
CID 10423479

Frequently Asked Questions

What is the IUPAC name of 2-bromoacetic acid;tert-butyl N-(6-aminohexyl)carbamate?
The IUPAC name of 2-bromoacetic acid;tert-butyl N-(6-aminohexyl)carbamate (CID 87525773) is 2-bromoacetic acid;tert-butyl N-(6-aminohexyl)carbamate.
What is the SMILES notation for 2-bromoacetic acid;tert-butyl N-(6-aminohexyl)carbamate?
The canonical SMILES for 2-bromoacetic acid;tert-butyl N-(6-aminohexyl)carbamate is CC(C)(C)OC(=O)NCCCCCCN.O=C(O)CBr.
What is the InChIKey of 2-bromoacetic acid;tert-butyl N-(6-aminohexyl)carbamate?
The InChIKey is NMPINIRAFGNKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O2.C2H3BrO2/c1-11(2,3)15-10(14)13-9-7-5-4-6-8-12;3-1-2(4)5/h4-9,12H2,1-3H3,(H,13,14);1H2,(H,4,5).
What are the key properties of 2-bromoacetic acid;tert-butyl N-(6-aminohexyl)carbamate?
2-bromoacetic acid;tert-butyl N-(6-aminohexyl)carbamate has a molecular weight of 355.27 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoacetic acid;tert-butyl N-(6-aminohexyl)carbamate is sourced from PubChem (CID 87525773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).