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

C16H30N4O4 — CID 53330326

IUPACtert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[(3S)-pyrrolidin-3-yl]methyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NC[C@H]1CCNC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H30N4O4/c1-15(2,3)23-13(21)19-12(18-10-11-7-8-17-9-11)20-14(22)24-16(4,5)6/h11,17H,7-10H2,1-6H3,(H2,18,19,20,21,22)/t11-/m0/s1
InChIKeyMJAMVMPYJPGRHZ-NSHDSACASA-N
MW342.44 g/mol
LogP2.00
Rot. Bonds2

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

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[(3S)-pyrrolidin-3-yl]methyl]carbamimidoyl]carbamate (PubChem CID 53330326) has the molecular formula C16H30N4O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[(3S)-pyrrolidin-3-yl]methyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[(3S)-pyrrolidin-3-yl]methyl]carbamimidoyl]carbamate
PubChem CID53330326
Molecular FormulaC16H30N4O4
Molecular Weight342.44 g/mol
Exact Mass342.23
IUPAC Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[(3S)-pyrrolidin-3-yl]methyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NC[C@H]1CCNC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H30N4O4/c1-15(2,3)23-13(21)19-12(18-10-11-7-8-17-9-11)20-14(22)24-16(4,5)6/h11,17H,7-10H2,1-6H3,(H2,18,19,20,21,22)/t11-/m0/s1
InChIKeyMJAMVMPYJPGRHZ-NSHDSACASA-N
XLogP2.00
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(piperidin-4-ylmethyl)carbamimidoyl]carbamate
CID 53330323
tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 101358102
tert-butyl N-[(3R,4S)-4-hydroxypiperidin-3-yl]carbamate
CID 118178604
tert-butyl N-[(4S)-4-hydroxypiperidin-3-yl]carbamate
CID 118297090
tert-butyl N-[[4-(pyrrolidin-3-ylmethyl)phenyl]methyl]carbamate
CID 138463428
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-sulfanylethyl)carbamimidoyl]carbamate
CID 57211692
tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-(pyrrolidin-3-ylmethyl)carbamate
CID 130191685
tert-butyl N-[[(3S,4S)-4-(trifluoromethyl)piperidin-3-yl]methyl]carbamate
CID 125424383
tert-butyl N-[(3S,4R)-4-propylpiperidin-3-yl]carbamate
CID 130763732
tert-butyl N-[2-(2-piperidin-4-ylethylamino)ethyl]carbamate
CID 163448402
tert-butyl N-[N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-N'-(cyclohexylmethyl)carbamimidoyl]carbamate
CID 11122462
butanedioic acid;tert-butyl N-(2-piperidin-4-ylethyl)carbamate
CID 19020689

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[(3S)-pyrrolidin-3-yl]methyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[(3S)-pyrrolidin-3-yl]methyl]carbamimidoyl]carbamate (CID 53330326) is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[(3S)-pyrrolidin-3-yl]methyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[(3S)-pyrrolidin-3-yl]methyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[(3S)-pyrrolidin-3-yl]methyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NC[C@H]1CCNC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[(3S)-pyrrolidin-3-yl]methyl]carbamimidoyl]carbamate?
The InChIKey is MJAMVMPYJPGRHZ-NSHDSACASA-N. The full InChI is InChI=1S/C16H30N4O4/c1-15(2,3)23-13(21)19-12(18-10-11-7-8-17-9-11)20-14(22)24-16(4,5)6/h11,17H,7-10H2,1-6H3,(H2,18,19,20,21,22)/t11-/m0/s1.
What are the key properties of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[(3S)-pyrrolidin-3-yl]methyl]carbamimidoyl]carbamate?
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[(3S)-pyrrolidin-3-yl]methyl]carbamimidoyl]carbamate has a molecular weight of 342.44 g/mol, XLogP of 2.00, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[(3S)-pyrrolidin-3-yl]methyl]carbamimidoyl]carbamate is sourced from PubChem (CID 53330326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).