tert-butyl N-[2-cyclopropyl-2-(hydroxymethyl)-4-(3-methylbutoxy)butyl]carbamate

C18H35NO4 — CID 106506709

IUPACtert-butyl N-[2-cyclopropyl-2-(hydroxymethyl)-4-(3-methylbutoxy)butyl]carbamate
SMILESCC(C)CCOCCC(CO)(CNC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C18H35NO4/c1-14(2)8-10-22-11-9-18(13-20,15-6-7-15)12-19-16(21)23-17(3,4)5/h14-15,20H,6-13H2,1-5H3,(H,19,21)
InChIKeyFAJIUGCLRNEIRF-UHFFFAOYSA-N
MW329.48 g/mol
LogP3.35
Rot. Bonds10

About tert-butyl N-[2-cyclopropyl-2-(hydroxymethyl)-4-(3-methylbutoxy)butyl]carbamate

tert-butyl N-[2-cyclopropyl-2-(hydroxymethyl)-4-(3-methylbutoxy)butyl]carbamate (PubChem CID 106506709) has the molecular formula C18H35NO4 and a molecular weight of 329.48 g/mol. Its IUPAC name is tert-butyl N-[2-cyclopropyl-2-(hydroxymethyl)-4-(3-methylbutoxy)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-cyclopropyl-2-(hydroxymethyl)-4-(3-methylbutoxy)butyl]carbamate
PubChem CID106506709
Molecular FormulaC18H35NO4
Molecular Weight329.48 g/mol
Exact Mass329.26
IUPAC Nametert-butyl N-[2-cyclopropyl-2-(hydroxymethyl)-4-(3-methylbutoxy)butyl]carbamate
SMILESCC(C)CCOCCC(CO)(CNC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C18H35NO4/c1-14(2)8-10-22-11-9-18(13-20,15-6-7-15)12-19-16(21)23-17(3,4)5/h14-15,20H,6-13H2,1-5H3,(H,19,21)
InChIKeyFAJIUGCLRNEIRF-UHFFFAOYSA-N
XLogP3.35
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-cyclopropyl-4-ethylsulfonyl-2-(hydroxymethyl)butyl]carbamate
CID 106730790
tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-5-methylhexyl]carbamate
CID 106508190
tert-butyl N-[2-[2-(3-methylbutoxy)ethylamino]propyl]carbamate
CID 103389692
tert-butyl N-[2-cyclopropyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-hydroxypropyl]carbamate
CID 106506719
tert-butyl N-[4-butoxy-2-(hydroxymethyl)-2-methylbutyl]carbamate
CID 106508706
tert-butyl N-[2-cyclopropyl-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]carbamate
CID 106506656
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
2-cyclopropyl-4-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid
CID 106489825
tert-butyl N-[3-methyl-3-(3-methylbutoxy)pentyl]carbamate
CID 118409061
tert-butyl N-[2-cyclopropyl-2-(3,3-dimethylbutylamino)propyl]carbamate
CID 103790504
tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886288
tert-butyl N-[2-(hydroxymethyl)-5-methoxy-5-methyl-2-(2-methylpropyl)hexyl]carbamate
CID 106507987

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-cyclopropyl-2-(hydroxymethyl)-4-(3-methylbutoxy)butyl]carbamate?
The IUPAC name of tert-butyl N-[2-cyclopropyl-2-(hydroxymethyl)-4-(3-methylbutoxy)butyl]carbamate (CID 106506709) is tert-butyl N-[2-cyclopropyl-2-(hydroxymethyl)-4-(3-methylbutoxy)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-cyclopropyl-2-(hydroxymethyl)-4-(3-methylbutoxy)butyl]carbamate?
The canonical SMILES for tert-butyl N-[2-cyclopropyl-2-(hydroxymethyl)-4-(3-methylbutoxy)butyl]carbamate is CC(C)CCOCCC(CO)(CNC(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-[2-cyclopropyl-2-(hydroxymethyl)-4-(3-methylbutoxy)butyl]carbamate?
The InChIKey is FAJIUGCLRNEIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO4/c1-14(2)8-10-22-11-9-18(13-20,15-6-7-15)12-19-16(21)23-17(3,4)5/h14-15,20H,6-13H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl N-[2-cyclopropyl-2-(hydroxymethyl)-4-(3-methylbutoxy)butyl]carbamate?
tert-butyl N-[2-cyclopropyl-2-(hydroxymethyl)-4-(3-methylbutoxy)butyl]carbamate has a molecular weight of 329.48 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-cyclopropyl-2-(hydroxymethyl)-4-(3-methylbutoxy)butyl]carbamate is sourced from PubChem (CID 106506709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).