benzyl-[tert-butyl(carboxy)amino]carbamic acid

C13H18N2O4 — CID 66680917

IUPACbenzyl-[tert-butyl(carboxy)amino]carbamic acid
SMILESCC(C)(C)N(C(=O)O)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-13(2,3)15(12(18)19)14(11(16)17)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyTUSASHNRSBMJMQ-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.86
Rot. Bonds2

About benzyl-[tert-butyl(carboxy)amino]carbamic acid

benzyl-[tert-butyl(carboxy)amino]carbamic acid (PubChem CID 66680917) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is benzyl-[tert-butyl(carboxy)amino]carbamic acid.

Molecular Properties

Compound Namebenzyl-[tert-butyl(carboxy)amino]carbamic acid
PubChem CID66680917
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namebenzyl-[tert-butyl(carboxy)amino]carbamic acid
SMILESCC(C)(C)N(C(=O)O)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-13(2,3)15(12(18)19)14(11(16)17)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyTUSASHNRSBMJMQ-UHFFFAOYSA-N
XLogP2.86
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[tert-butyl(carboxylato)amino]carbamate
CID 71307388
benzyl(diethylamino)carbamic acid
CID 151208829
N-benzyl-N-tert-butyl-2,2,2-trichloroacetamide
CID 15830435
2-[benzyl(2,2-dimethylpropyl)amino]acetic acid
CID 119135307
amino(benzyl)carbamic acid
CID 18704089
carbonic acid;N,N-dimethyl-1-phenylmethanamine
CID 69138278
2-[benzyl(4,4-dimethylpentanoyl)amino]acetic acid
CID 119196880
3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82812836
N-benzyl-2,2-dimethylbutanehydrazide
CID 178067841
N-benzyl-N-tert-butyl-2-chloropropanamide
CID 131021272
N-benzyl-2,2-dimethyl-N-(2-methylprop-2-enoyl)propanamide
CID 135086054
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136

Frequently Asked Questions

What is the IUPAC name of benzyl-[tert-butyl(carboxy)amino]carbamic acid?
The IUPAC name of benzyl-[tert-butyl(carboxy)amino]carbamic acid (CID 66680917) is benzyl-[tert-butyl(carboxy)amino]carbamic acid.
What is the SMILES notation for benzyl-[tert-butyl(carboxy)amino]carbamic acid?
The canonical SMILES for benzyl-[tert-butyl(carboxy)amino]carbamic acid is CC(C)(C)N(C(=O)O)N(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[tert-butyl(carboxy)amino]carbamic acid?
The InChIKey is TUSASHNRSBMJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-13(2,3)15(12(18)19)14(11(16)17)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of benzyl-[tert-butyl(carboxy)amino]carbamic acid?
benzyl-[tert-butyl(carboxy)amino]carbamic acid has a molecular weight of 266.30 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[tert-butyl(carboxy)amino]carbamic acid is sourced from PubChem (CID 66680917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).