tert-butyl N-[(E)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxobutyl)carbamimidoyl]carbamate

C16H29N3O5 — CID 59215681

IUPACtert-butyl N-[(E)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxobutyl)carbamimidoyl]carbamate
SMILESCC(=O)CCN(C)/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O5/c1-11(20)9-10-19(8)12(17-13(21)23-15(2,3)4)18-14(22)24-16(5,6)7/h9-10H2,1-8H3,(H,17,18,21,22)
InChIKeyNRQBNNGWRXYZPT-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.71
Rot. Bonds3

About tert-butyl N-[(E)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxobutyl)carbamimidoyl]carbamate

tert-butyl N-[(E)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxobutyl)carbamimidoyl]carbamate (PubChem CID 59215681) has the molecular formula C16H29N3O5 and a molecular weight of 343.42 g/mol. Its IUPAC name is tert-butyl N-[(E)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxobutyl)carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxobutyl)carbamimidoyl]carbamate
PubChem CID59215681
Molecular FormulaC16H29N3O5
Molecular Weight343.42 g/mol
Exact Mass343.21
IUPAC Nametert-butyl N-[(E)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxobutyl)carbamimidoyl]carbamate
SMILESCC(=O)CCN(C)/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O5/c1-11(20)9-10-19(8)12(17-13(21)23-15(2,3)4)18-14(22)24-16(5,6)7/h9-10H2,1-8H3,(H,17,18,21,22)
InChIKeyNRQBNNGWRXYZPT-UHFFFAOYSA-N
XLogP2.71
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate
CID 9948718
[Tert-butoxycarbonylimino-(4-oxo-piperidin-1-yl)-methyl]-carbamic acid tert-butyl ester
CID 67272519
tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate
CID 11727568
tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate
CID 10710322
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate
CID 54472618
tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxobutyl)carbamimidoyl]carbamate
CID 72533090
tert-butyl N-[[4-aminobutyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 88163358
tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-oxopropyl)carbamimidoyl]carbamate
CID 118594249
tert-butyl N-(N,N'-dimethyl-N-propylcarbamimidoyl)carbamate
CID 164116763
tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propylcarbamimidoyl]carbamate
CID 173901968
tert-butyl N-[[but-3-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 173918577
tert-butyl N-[[ethyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174023705

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxobutyl)carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxobutyl)carbamimidoyl]carbamate (CID 59215681) is tert-butyl N-[(E)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxobutyl)carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxobutyl)carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxobutyl)carbamimidoyl]carbamate is CC(=O)CCN(C)/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxobutyl)carbamimidoyl]carbamate?
The InChIKey is NRQBNNGWRXYZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O5/c1-11(20)9-10-19(8)12(17-13(21)23-15(2,3)4)18-14(22)24-16(5,6)7/h9-10H2,1-8H3,(H,17,18,21,22).
What are the key properties of tert-butyl N-[(E)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxobutyl)carbamimidoyl]carbamate?
tert-butyl N-[(E)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxobutyl)carbamimidoyl]carbamate has a molecular weight of 343.42 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxobutyl)carbamimidoyl]carbamate is sourced from PubChem (CID 59215681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).