tert-butyl N-amino-N-[(4R)-4-methyl-5-phenylmethoxypent-1-en-3-yl]carbamate

C18H28N2O3 — CID 44607944

IUPACtert-butyl N-amino-N-[(4R)-4-methyl-5-phenylmethoxypent-1-en-3-yl]carbamate
SMILESC=CC([C@@H](C)COCc1ccccc1)N(N)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O3/c1-6-16(20(19)17(21)23-18(3,4)5)14(2)12-22-13-15-10-8-7-9-11-15/h6-11,14,16H,1,12-13,19H2,2-5H3/t14-,16?/m0/s1
InChIKeyWHRYMCWWXTWICX-LBAUFKAWSA-N
MW320.43 g/mol
LogP3.50
Rot. Bonds7

About tert-butyl N-amino-N-[(4R)-4-methyl-5-phenylmethoxypent-1-en-3-yl]carbamate

tert-butyl N-amino-N-[(4R)-4-methyl-5-phenylmethoxypent-1-en-3-yl]carbamate (PubChem CID 44607944) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl N-amino-N-[(4R)-4-methyl-5-phenylmethoxypent-1-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-[(4R)-4-methyl-5-phenylmethoxypent-1-en-3-yl]carbamate
PubChem CID44607944
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nametert-butyl N-amino-N-[(4R)-4-methyl-5-phenylmethoxypent-1-en-3-yl]carbamate
SMILESC=CC([C@@H](C)COCc1ccccc1)N(N)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O3/c1-6-16(20(19)17(21)23-18(3,4)5)14(2)12-22-13-15-10-8-7-9-11-15/h6-11,14,16H,1,12-13,19H2,2-5H3/t14-,16?/m0/s1
InChIKeyWHRYMCWWXTWICX-LBAUFKAWSA-N
XLogP3.50
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-1-phenylmethoxybut-3-en-2-yl]sulfamoyl]amino]butanoate
CID 101262201
tert-butyl N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
CID 69221436
benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate
CID 101429847
benzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 143731224
tert-butyl N-[(2S)-3-phenylmethoxy-2-prop-2-enoxypropyl]-N-prop-2-enylcarbamate
CID 171841242
tert-butyl (2R)-2-(phenylmethoxymethyl)butanoate
CID 134963822
tert-butyl (2S)-3-amino-2-hydroxy-4-phenylmethoxybutanoate
CID 71433233
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
tert-butyl N-[(2R,3R,4R)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]carbamate
CID 10947274
tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-phenylmethoxycarbamate
CID 101489107
methyl (2R,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypent-4-enoate
CID 50900626
(2S)-2-[amino(2-methylpropanoyl)amino]-3-phenylmethoxypropanoic acid
CID 70281460

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-[(4R)-4-methyl-5-phenylmethoxypent-1-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-amino-N-[(4R)-4-methyl-5-phenylmethoxypent-1-en-3-yl]carbamate (CID 44607944) is tert-butyl N-amino-N-[(4R)-4-methyl-5-phenylmethoxypent-1-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-amino-N-[(4R)-4-methyl-5-phenylmethoxypent-1-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-amino-N-[(4R)-4-methyl-5-phenylmethoxypent-1-en-3-yl]carbamate is C=CC([C@@H](C)COCc1ccccc1)N(N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-amino-N-[(4R)-4-methyl-5-phenylmethoxypent-1-en-3-yl]carbamate?
The InChIKey is WHRYMCWWXTWICX-LBAUFKAWSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-6-16(20(19)17(21)23-18(3,4)5)14(2)12-22-13-15-10-8-7-9-11-15/h6-11,14,16H,1,12-13,19H2,2-5H3/t14-,16?/m0/s1.
What are the key properties of tert-butyl N-amino-N-[(4R)-4-methyl-5-phenylmethoxypent-1-en-3-yl]carbamate?
tert-butyl N-amino-N-[(4R)-4-methyl-5-phenylmethoxypent-1-en-3-yl]carbamate has a molecular weight of 320.43 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-[(4R)-4-methyl-5-phenylmethoxypent-1-en-3-yl]carbamate is sourced from PubChem (CID 44607944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).