tert-butyl (3S)-3-[(4-iodophenyl)carbamoyloxy]pyrrolidine-1-carboxylate

C16H21IN2O4 — CID 169298617

IUPACtert-butyl (3S)-3-[(4-iodophenyl)carbamoyloxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](OC(=O)Nc2ccc(I)cc2)C1
InChIInChI=1S/C16H21IN2O4/c1-16(2,3)23-15(21)19-9-8-13(10-19)22-14(20)18-12-6-4-11(17)5-7-12/h4-7,13H,8-10H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKeyUZUWCTMFGCAICO-ZDUSSCGKSA-N
MW432.26 g/mol
LogP3.85
Rot. Bonds2

About tert-butyl (3S)-3-[(4-iodophenyl)carbamoyloxy]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(4-iodophenyl)carbamoyloxy]pyrrolidine-1-carboxylate (PubChem CID 169298617) has the molecular formula C16H21IN2O4 and a molecular weight of 432.26 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4-iodophenyl)carbamoyloxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4-iodophenyl)carbamoyloxy]pyrrolidine-1-carboxylate
PubChem CID169298617
Molecular FormulaC16H21IN2O4
Molecular Weight432.26 g/mol
Exact Mass432.05
IUPAC Nametert-butyl (3S)-3-[(4-iodophenyl)carbamoyloxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](OC(=O)Nc2ccc(I)cc2)C1
InChIInChI=1S/C16H21IN2O4/c1-16(2,3)23-15(21)19-9-8-13(10-19)22-14(20)18-12-6-4-11(17)5-7-12/h4-7,13H,8-10H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKeyUZUWCTMFGCAICO-ZDUSSCGKSA-N
XLogP3.85
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.26
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]piperidine-1-carboxylate
CID 23366945
tert-butyl 3-(ethylcarbamoyloxy)pyrrolidine-1-carboxylate
CID 77402680
tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
CID 169298596
tert-butyl (3R)-3-carbonochloridoyloxypyrrolidine-1-carboxylate
CID 124584355
tert-butyl 3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxypyrrolidine-1-carboxylate
CID 175191066
tert-butyl 4-[(4-fluorophenyl)carbamoylamino]oxypiperidine-1-carboxylate
CID 86652735
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid
CID 154710918
tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate
CID 146427923
tert-butyl N-[(3R)-1-[(4-iodophenyl)carbamoyl]piperidin-3-yl]carbamate
CID 165429722
tert-butyl (3S)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate
CID 67238679
tert-butyl (3R)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate
CID 175718295

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4-iodophenyl)carbamoyloxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(4-iodophenyl)carbamoyloxy]pyrrolidine-1-carboxylate (CID 169298617) is tert-butyl (3S)-3-[(4-iodophenyl)carbamoyloxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(4-iodophenyl)carbamoyloxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(4-iodophenyl)carbamoyloxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](OC(=O)Nc2ccc(I)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(4-iodophenyl)carbamoyloxy]pyrrolidine-1-carboxylate?
The InChIKey is UZUWCTMFGCAICO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21IN2O4/c1-16(2,3)23-15(21)19-9-8-13(10-19)22-14(20)18-12-6-4-11(17)5-7-12/h4-7,13H,8-10H2,1-3H3,(H,18,20)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(4-iodophenyl)carbamoyloxy]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(4-iodophenyl)carbamoyloxy]pyrrolidine-1-carboxylate has a molecular weight of 432.26 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4-iodophenyl)carbamoyloxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169298617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).