tert-butyl N-[3-(iodomethoxycarbonylamino)propyl]carbamate

C10H19IN2O4 — CID 18629483

IUPACtert-butyl N-[3-(iodomethoxycarbonylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)OCI
InChIInChI=1S/C10H19IN2O4/c1-10(2,3)17-9(15)13-6-4-5-12-8(14)16-7-11/h4-7H2,1-3H3,(H,12,14)(H,13,15)
InChIKeyTYPKILRVJPMEMV-UHFFFAOYSA-N
MW358.18 g/mol
LogP2.02
Rot. Bonds5

About tert-butyl N-[3-(iodomethoxycarbonylamino)propyl]carbamate

tert-butyl N-[3-(iodomethoxycarbonylamino)propyl]carbamate (PubChem CID 18629483) has the molecular formula C10H19IN2O4 and a molecular weight of 358.18 g/mol. Its IUPAC name is tert-butyl N-[3-(iodomethoxycarbonylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(iodomethoxycarbonylamino)propyl]carbamate
PubChem CID18629483
Molecular FormulaC10H19IN2O4
Molecular Weight358.18 g/mol
Exact Mass358.04
IUPAC Nametert-butyl N-[3-(iodomethoxycarbonylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)OCI
InChIInChI=1S/C10H19IN2O4/c1-10(2,3)17-9(15)13-6-4-5-12-8(14)16-7-11/h4-7H2,1-3H3,(H,12,14)(H,13,15)
InChIKeyTYPKILRVJPMEMV-UHFFFAOYSA-N
XLogP2.02
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

iodomethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 18629472
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[3-[(2-aminoacetyl)amino]propyl]carbamate
CID 23591745
tert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate
CID 15830736
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[4-(2-iodoethoxy)butyl]carbamate
CID 171066422
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetic acid
CID 5074020
tert-butyl N-[3-(2-aminoethoxy)propyl]carbamate
CID 87187149
tert-butyl N-(5-amino-4,4-dimethylpentyl)carbamate
CID 72943143

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(iodomethoxycarbonylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(iodomethoxycarbonylamino)propyl]carbamate (CID 18629483) is tert-butyl N-[3-(iodomethoxycarbonylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(iodomethoxycarbonylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(iodomethoxycarbonylamino)propyl]carbamate is CC(C)(C)OC(=O)NCCCNC(=O)OCI.
What is the InChIKey of tert-butyl N-[3-(iodomethoxycarbonylamino)propyl]carbamate?
The InChIKey is TYPKILRVJPMEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19IN2O4/c1-10(2,3)17-9(15)13-6-4-5-12-8(14)16-7-11/h4-7H2,1-3H3,(H,12,14)(H,13,15).
What are the key properties of tert-butyl N-[3-(iodomethoxycarbonylamino)propyl]carbamate?
tert-butyl N-[3-(iodomethoxycarbonylamino)propyl]carbamate has a molecular weight of 358.18 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(iodomethoxycarbonylamino)propyl]carbamate is sourced from PubChem (CID 18629483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).